(2S)-2-acetamido-3-(4-aminophenyl)propanamide

C11H15N3O2 — CID 96583613

IUPAC(2S)-2-acetamido-3-(4-aminophenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O
InChIInChI=1S/C11H15N3O2/c1-7(15)14-10(11(13)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6,12H2,1H3,(H2,13,16)(H,14,15)/t10-/m0/s1
InChIKeyRTSFBDUOZNVDAR-JTQLQIEISA-N
MW221.26 g/mol
LogP-0.20
Rot. Bonds4

About (2S)-2-acetamido-3-(4-aminophenyl)propanamide

(2S)-2-acetamido-3-(4-aminophenyl)propanamide (PubChem CID 96583613) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-aminophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-aminophenyl)propanamide
PubChem CID96583613
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(2S)-2-acetamido-3-(4-aminophenyl)propanamide
SMILESCC(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O
InChIInChI=1S/C11H15N3O2/c1-7(15)14-10(11(13)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6,12H2,1H3,(H2,13,16)(H,14,15)/t10-/m0/s1
InChIKeyRTSFBDUOZNVDAR-JTQLQIEISA-N
XLogP-0.20
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
CID 131851064
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-aminophenyl)propanamide?
The IUPAC name of (2S)-2-acetamido-3-(4-aminophenyl)propanamide (CID 96583613) is (2S)-2-acetamido-3-(4-aminophenyl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(4-aminophenyl)propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(4-aminophenyl)propanamide is CC(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-3-(4-aminophenyl)propanamide?
The InChIKey is RTSFBDUOZNVDAR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7(15)14-10(11(13)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6,12H2,1H3,(H2,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(4-aminophenyl)propanamide?
(2S)-2-acetamido-3-(4-aminophenyl)propanamide has a molecular weight of 221.26 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-aminophenyl)propanamide is sourced from PubChem (CID 96583613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).