(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid

C12H15N3O5 — CID 80751377

IUPAC(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNc1ccc(C(=O)NCC(=O)N[C@H](CO)C(=O)O)cc1
InChIInChI=1S/C12H15N3O5/c13-8-3-1-7(2-4-8)11(18)14-5-10(17)15-9(6-16)12(19)20/h1-4,9,16H,5-6,13H2,(H,14,18)(H,15,17)(H,19,20)/t9-/m1/s1
InChIKeyYXYJNFGDCPAYAD-SECBINFHSA-N
MW281.27 g/mol
LogP-1.44
Rot. Bonds6

About (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 80751377) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID80751377
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNc1ccc(C(=O)NCC(=O)N[C@H](CO)C(=O)O)cc1
InChIInChI=1S/C12H15N3O5/c13-8-3-1-7(2-4-8)11(18)14-5-10(17)15-9(6-16)12(19)20/h1-4,9,16H,5-6,13H2,(H,14,18)(H,15,17)(H,19,20)/t9-/m1/s1
InChIKeyYXYJNFGDCPAYAD-SECBINFHSA-N
XLogP-1.44
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]butanoic acid
CID 61161200
(2R)-2-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 80749551
4-amino-N-[2-(1,3-dihydroxypropan-2-ylamino)-2-oxoethyl]benzamide
CID 65314150
2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 62697537
(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 73345532
4-amino-N-[2-(4-hydroxybutan-2-ylamino)-2-oxoethyl]benzamide
CID 83177077
4-amino-N-[2-(ethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119689751
4-amino-N-[2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-oxoethyl]benzamide
CID 106188719
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
N-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 71129478
(2S)-2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61153204
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid (CID 80751377) is (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid is Nc1ccc(C(=O)NCC(=O)N[C@H](CO)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is YXYJNFGDCPAYAD-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-8-3-1-7(2-4-8)11(18)14-5-10(17)15-9(6-16)12(19)20/h1-4,9,16H,5-6,13H2,(H,14,18)(H,15,17)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 281.27 g/mol, XLogP of -1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80751377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).