(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid

C13H26N2O3 — CID 61203270

IUPAC(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)C(C)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-7-9(4)11(12(16)17)14-13(18)15(6)10(5)8(2)3/h8-11H,7H2,1-6H3,(H,14,18)(H,16,17)/t9-,10?,11-/m0/s1
InChIKeyZPLQZHXPTALFOI-JRUYECLLSA-N
MW258.36 g/mol
LogP2.17
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid (PubChem CID 61203270) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
PubChem CID61203270
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)C(C)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-7-9(4)11(12(16)17)14-13(18)15(6)10(5)8(2)3/h8-11H,7H2,1-6H3,(H,14,18)(H,16,17)/t9-,10?,11-/m0/s1
InChIKeyZPLQZHXPTALFOI-JRUYECLLSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009602
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
(2S,3S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 55001754
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864611
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid (CID 61203270) is (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N(C)C(C)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The InChIKey is ZPLQZHXPTALFOI-JRUYECLLSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-7-9(4)11(12(16)17)14-13(18)15(6)10(5)8(2)3/h8-11H,7H2,1-6H3,(H,14,18)(H,16,17)/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 61203270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).