(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide

C13H18N4O3 — CID 131851064

IUPAC(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C13H18N4O3/c1-8(18)17-11(13(20)16-7-12(15)19)6-9-2-4-10(14)5-3-9/h2-5,11H,6-7,14H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t11-/m0/s1
InChIKeyXMSVFVDTWAYGRC-NSHDSACASA-N
MW278.31 g/mol
LogP-1.08
Rot. Bonds6

About (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide

(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide (PubChem CID 131851064) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
PubChem CID131851064
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C13H18N4O3/c1-8(18)17-11(13(20)16-7-12(15)19)6-9-2-4-10(14)5-3-9/h2-5,11H,6-7,14H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t11-/m0/s1
InChIKeyXMSVFVDTWAYGRC-NSHDSACASA-N
XLogP-1.08
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 170598183
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide
CID 46176994
(2S)-2-[[(2R)-2-acetamido-3-(7-bromo-2-methyl-1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-3-phenylpropanamide
CID 118709360
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10417805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide (CID 131851064) is (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide is CC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide?
The InChIKey is XMSVFVDTWAYGRC-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(18)17-11(13(20)16-7-12(15)19)6-9-2-4-10(14)5-3-9/h2-5,11H,6-7,14H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide?
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide has a molecular weight of 278.31 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide is sourced from PubChem (CID 131851064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).