2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid

C16H22N2O5 — CID 7014899

IUPAC2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(22)18-12(14(21)17-10-13(19)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyMJRWXIQFTMLYFG-LBPRGKRZSA-N
MW322.36 g/mol
LogP1.32
Rot. Bonds6

About 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 7014899) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID7014899
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(22)18-12(14(21)17-10-13(19)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyMJRWXIQFTMLYFG-LBPRGKRZSA-N
XLogP1.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
CID 53462297
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 3334116
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid (CID 7014899) is 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is MJRWXIQFTMLYFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(22)18-12(14(21)17-10-13(19)20)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 322.36 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 7014899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).