(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide

C13H17N3O4 — CID 172868534

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C13H17N3O4/c1-8(17)15-7-12(19)16-11(13(14)20)6-9-2-4-10(18)5-3-9/h2-5,11,18H,6-7H2,1H3,(H2,14,20)(H,15,17)(H,16,19)/t11-/m0/s1
InChIKeySHVUIMUPUKFKEB-NSHDSACASA-N
MW279.30 g/mol
LogP-0.96
Rot. Bonds6

About (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide

(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 172868534) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
PubChem CID172868534
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C13H17N3O4/c1-8(17)15-7-12(19)16-11(13(14)20)6-9-2-4-10(18)5-3-9/h2-5,11,18H,6-7H2,1H3,(H2,14,20)(H,15,17)(H,16,19)/t11-/m0/s1
InChIKeySHVUIMUPUKFKEB-NSHDSACASA-N
XLogP-0.96
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
(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
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
(2S)-2-amino-N-[(2R)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10114355
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 13174937
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide (CID 172868534) is (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide is CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is SHVUIMUPUKFKEB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(17)15-7-12(19)16-11(13(14)20)6-9-2-4-10(18)5-3-9/h2-5,11,18H,6-7H2,1H3,(H2,14,20)(H,15,17)(H,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 279.30 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 172868534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).