3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid

C18H19N3O5 — CID 100966642

IUPAC3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid
SMILESN[C@H](CNC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19N3O5/c19-15(10-20-18(25)26-11-12-5-2-1-3-6-12)16(22)21-14-8-4-7-13(9-14)17(23)24/h1-9,15H,10-11,19H2,(H,20,25)(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyKRUYOESTHLEBGX-OAHLLOKOSA-N
MW357.37 g/mol
LogP1.58
Rot. Bonds7

About 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid

3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid (PubChem CID 100966642) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid
PubChem CID100966642
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid
SMILESN[C@H](CNC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19N3O5/c19-15(10-20-18(25)26-11-12-5-2-1-3-6-12)16(22)21-14-8-4-7-13(9-14)17(23)24/h1-9,15H,10-11,19H2,(H,20,25)(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyKRUYOESTHLEBGX-OAHLLOKOSA-N
XLogP1.58
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
3-[[(2S)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 103868733
3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
2-amino-N-(3-hydroxyphenyl)-4-phenylbutanamide
CID 114927368
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid (CID 100966642) is 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid is N[C@H](CNC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
The InChIKey is KRUYOESTHLEBGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O5/c19-15(10-20-18(25)26-11-12-5-2-1-3-6-12)16(22)21-14-8-4-7-13(9-14)17(23)24/h1-9,15H,10-11,19H2,(H,20,25)(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid?
3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 100966642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).