(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

C16H22N2O4 — CID 122099769

IUPAC(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-10(2)15(16(21)22)17-9-14(20)18-13-7-5-6-12(8-13)11(3)19/h5-8,10,15,17H,4,9H2,1-3H3,(H,18,20)(H,21,22)/t10-,15-/m0/s1
InChIKeyNRGJVPFDJQWVNR-BONVTDFDSA-N
MW306.36 g/mol
LogP1.92
Rot. Bonds8

About (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099769) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099769
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-4-10(2)15(16(21)22)17-9-14(20)18-13-7-5-6-12(8-13)11(3)19/h5-8,10,15,17H,4,9H2,1-3H3,(H,18,20)(H,21,22)/t10-,15-/m0/s1
InChIKeyNRGJVPFDJQWVNR-BONVTDFDSA-N
XLogP1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077
2-[[(2S)-butan-2-yl]amino]-N-(3-methylphenyl)acetamide
CID 2386923
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468312
N-(3-acetylphenyl)propanamide
CID 903063
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219
N-[2-(3-acetylanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999507
3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817579
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691
N-(3-acetylphenyl)-2-[1-(2-chlorophenyl)ethylamino]acetamide
CID 18085927
3-[[2-(butan-2-ylamino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54829287

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099769) is (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is NRGJVPFDJQWVNR-BONVTDFDSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-10(2)15(16(21)22)17-9-14(20)18-13-7-5-6-12(8-13)11(3)19/h5-8,10,15,17H,4,9H2,1-3H3,(H,18,20)(H,21,22)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).