2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate

C35H49N3O10 — CID 131731718

IUPAC2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](N)C(C)C.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.O=C(O)CNC1CCc2ccccc21
InChIInChI=1S/C16H21NO6.C11H13NO2.C8H15NO2/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;13-11(14)7-12-10-6-5-8-3-1-2-4-9(8)10;1-4-5-11-8(10)7(9)6(2)3/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);1-4,10,12H,5-7H2,(H,13,14);4,6-7H,1,5,9H2,2-3H3/t12-;;7-/m0.0/s1
InChIKeyLEWQXGBSJCCHCP-AFPHQPJZSA-N
MW671.79 g/mol
LogP4.14
Rot. Bonds13

About 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate

2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate (PubChem CID 131731718) has the molecular formula C35H49N3O10 and a molecular weight of 671.79 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
PubChem CID131731718
Molecular FormulaC35H49N3O10
Molecular Weight671.79 g/mol
Exact Mass671.34
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](N)C(C)C.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.O=C(O)CNC1CCc2ccccc21
InChIInChI=1S/C16H21NO6.C11H13NO2.C8H15NO2/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;13-11(14)7-12-10-6-5-8-3-1-2-4-9(8)10;1-4-5-11-8(10)7(9)6(2)3/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);1-4,10,12H,5-7H2,(H,13,14);4,6-7H,1,5,9H2,2-3H3/t12-;;7-/m0.0/s1
InChIKeyLEWQXGBSJCCHCP-AFPHQPJZSA-N
XLogP4.14
TPSA203.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.79
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2-oxo-2-prop-2-enoxyethyl)amino]ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate;propane
CID 143895989
prop-2-enyl (2S)-2-[[(2S)-2-(1H-inden-2-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 129067556
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 154009014
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
3-methyl-2-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 75040992
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate (CID 131731718) is 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate is C=CCOC(=O)[C@@H](N)C(C)C.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.O=C(O)CNC1CCc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is LEWQXGBSJCCHCP-AFPHQPJZSA-N. The full InChI is InChI=1S/C16H21NO6.C11H13NO2.C8H15NO2/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11;13-11(14)7-12-10-6-5-8-3-1-2-4-9(8)10;1-4-5-11-8(10)7(9)6(2)3/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);1-4,10,12H,5-7H2,(H,13,14);4,6-7H,1,5,9H2,2-3H3/t12-;;7-/m0.0/s1.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 671.79 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 131731718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).