2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate

C19H28N2O4 — CID 131731717

IUPAC2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](N)C(C)C.O=C(O)CNC1CCc2ccccc21
InChIInChI=1S/C11H13NO2.C8H15NO2/c13-11(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/h1-4,10,12H,5-7H2,(H,13,14);4,6-7H,1,5,9H2,2-3H3/t;7-/m.0/s1
InChIKeyRMKADDYHSSLLQW-ZLTKDMPESA-N
MW348.44 g/mol
LogP2.05
Rot. Bonds7

About 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate

2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate (PubChem CID 131731717) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
PubChem CID131731717
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate
SMILESC=CCOC(=O)[C@@H](N)C(C)C.O=C(O)CNC1CCc2ccccc21
InChIInChI=1S/C11H13NO2.C8H15NO2/c13-11(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/h1-4,10,12H,5-7H2,(H,13,14);4,6-7H,1,5,9H2,2-3H3/t;7-/m.0/s1
InChIKeyRMKADDYHSSLLQW-ZLTKDMPESA-N
XLogP2.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
N-butan-2-yl-2-(2,3-dihydro-1H-inden-1-ylamino)acetamide
CID 43424190
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanamide
CID 43652107
2-(2,3-dihydro-1H-inden-1-ylamino)-N,N-dimethylacetamide
CID 43215159
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
2-(2,3-dihydro-1H-inden-1-ylamino)-1-piperidin-1-ylethanone
CID 43411240
prop-2-enyl (2S,5S)-5-amino-5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-2-propan-2-ylpentanoate
CID 58206154

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate (CID 131731717) is 2-(2,3-dihydro-1H-inden-1-ylamino)acetic 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;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate is C=CCOC(=O)[C@@H](N)C(C)C.O=C(O)CNC1CCc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is RMKADDYHSSLLQW-ZLTKDMPESA-N. The full InChI is InChI=1S/C11H13NO2.C8H15NO2/c13-11(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/h1-4,10,12H,5-7H2,(H,13,14);4,6-7H,1,5,9H2,2-3H3/t;7-/m.0/s1.
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate?
2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylamino)acetic acid;prop-2-enyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 131731717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).