(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid

C13H15Cl2NO4 — CID 57172176

IUPAC(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
SMILESCC(C)C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-7(2)5-11(12(17)18)20-13(19)16-8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyNJIJTKGSOYGIGC-NSHDSACASA-N
MW320.17 g/mol
LogP4.04
Rot. Bonds5

About (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid

(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid (PubChem CID 57172176) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
PubChem CID57172176
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
SMILESCC(C)C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-7(2)5-11(12(17)18)20-13(19)16-8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyNJIJTKGSOYGIGC-NSHDSACASA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
CID 174279250
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
CID 159240660
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid (CID 57172176) is (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid is CC(C)C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid?
The InChIKey is NJIJTKGSOYGIGC-NSHDSACASA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-7(2)5-11(12(17)18)20-13(19)16-8-3-4-9(14)10(15)6-8/h3-4,6-7,11H,5H2,1-2H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid?
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid has a molecular weight of 320.17 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid is sourced from PubChem (CID 57172176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).