(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid

C16H23N3O4 — CID 122100242

IUPAC(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
SMILESCC[C@H](C)C(NCCC(=O)NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-3-11(2)14(15(21)22)17-10-9-13(20)19-16(23)18-12-7-5-4-6-8-12/h4-8,11,14,17H,3,9-10H2,1-2H3,(H,21,22)(H2,18,19,20,23)/t11-,14?/m0/s1
InChIKeyFIFADGDDZNDCRD-ZSOXZCCMSA-N
MW321.38 g/mol
LogP1.81
Rot. Bonds8

About (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid (PubChem CID 122100242) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
PubChem CID122100242
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid
SMILESCC[C@H](C)C(NCCC(=O)NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-3-11(2)14(15(21)22)17-10-9-13(20)19-16(23)18-12-7-5-4-6-8-12/h4-8,11,14,17H,3,9-10H2,1-2H3,(H,21,22)(H2,18,19,20,23)/t11-,14?/m0/s1
InChIKeyFIFADGDDZNDCRD-ZSOXZCCMSA-N
XLogP1.81
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099951
(3S)-3-methyl-N-(phenylcarbamoyl)pentanamide
CID 12951440
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
3-(2-methylpentan-3-ylamino)-N-phenylpropanamide
CID 119106534
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
[2-oxo-2-(phenylcarbamoylamino)ethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 8970656
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
2-chloro-N-(phenylcarbamoyl)acetamide
CID 10976790
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099897
N-phenyl-3-(1-phenylethylamino)propanamide
CID 109020280

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid (CID 122100242) is (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid is CC[C@H](C)C(NCCC(=O)NC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid?
The InChIKey is FIFADGDDZNDCRD-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-11(2)14(15(21)22)17-10-9-13(20)19-16(23)18-12-7-5-4-6-8-12/h4-8,11,14,17H,3,9-10H2,1-2H3,(H,21,22)(H2,18,19,20,23)/t11-,14?/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[3-oxo-3-(phenylcarbamoylamino)propyl]amino]pentanoic acid is sourced from PubChem (CID 122100242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).