(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid

C14H17Cl3N2O3 — CID 122099830

IUPAC(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl3N2O3/c1-3-7(2)13(14(21)22)18-6-12(20)19-11-5-9(16)8(15)4-10(11)17/h4-5,7,13,18H,3,6H2,1-2H3,(H,19,20)(H,21,22)/t7-,13-/m0/s1
InChIKeyFUYGNNQGCXOGKZ-CPFSXVBKSA-N
MW367.66 g/mol
LogP3.67
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid (PubChem CID 122099830) has the molecular formula C14H17Cl3N2O3 and a molecular weight of 367.66 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
PubChem CID122099830
Molecular FormulaC14H17Cl3N2O3
Molecular Weight367.66 g/mol
Exact Mass366.03
IUPAC Name(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl3N2O3/c1-3-7(2)13(14(21)22)18-6-12(20)19-11-5-9(16)8(15)4-10(11)17/h4-5,7,13,18H,3,6H2,1-2H3,(H,19,20)(H,21,22)/t7-,13-/m0/s1
InChIKeyFUYGNNQGCXOGKZ-CPFSXVBKSA-N
XLogP3.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.66
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099900
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
(2S,3S)-3-methyl-2-[[2-oxo-2-(2-phenylanilino)ethyl]amino]pentanoic acid
CID 122099893
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid (CID 122099830) is (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid?
The InChIKey is FUYGNNQGCXOGKZ-CPFSXVBKSA-N. The full InChI is InChI=1S/C14H17Cl3N2O3/c1-3-7(2)13(14(21)22)18-6-12(20)19-11-5-9(16)8(15)4-10(11)17/h4-5,7,13,18H,3,6H2,1-2H3,(H,19,20)(H,21,22)/t7-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid has a molecular weight of 367.66 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid is sourced from PubChem (CID 122099830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).