(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid

C13H15Cl3N2O3 — CID 61181915

IUPAC(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl3N2O3/c1-3-6(2)11(12(19)20)18-13(21)17-10-5-8(15)7(14)4-9(10)16/h4-6,11H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t6-,11-/m0/s1
InChIKeyYYJJMDHDOQOHGP-KGFZYKRKSA-N
MW353.63 g/mol
LogP4.27
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid (PubChem CID 61181915) has the molecular formula C13H15Cl3N2O3 and a molecular weight of 353.63 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
PubChem CID61181915
Molecular FormulaC13H15Cl3N2O3
Molecular Weight353.63 g/mol
Exact Mass352.01
IUPAC Name(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl3N2O3/c1-3-6(2)11(12(19)20)18-13(21)17-10-5-8(15)7(14)4-9(10)16/h4-6,11H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t6-,11-/m0/s1
InChIKeyYYJJMDHDOQOHGP-KGFZYKRKSA-N
XLogP4.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
2-[[2-(dimethylamino)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 106760369
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid (CID 61181915) is (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is YYJJMDHDOQOHGP-KGFZYKRKSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3/c1-3-6(2)11(12(19)20)18-13(21)17-10-5-8(15)7(14)4-9(10)16/h4-6,11H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t6-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 353.63 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61181915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).