(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid

C14H28N2O3 — CID 55009602

IUPAC(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-8-9(2)11(12(17)18)15-13(19)16(7)10(3)14(4,5)6/h9-11H,8H2,1-7H3,(H,15,19)(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyNZTGMDWZZMJWJQ-ILDUYXDCSA-N
MW272.39 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 55009602) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID55009602
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-8-9(2)11(12(17)18)15-13(19)16(7)10(3)14(4,5)6/h9-11H,8H2,1-7H3,(H,15,19)(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyNZTGMDWZZMJWJQ-ILDUYXDCSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 61203270
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895
(2S)-2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 79386398
(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
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid (CID 55009602) is (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(C)C(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is NZTGMDWZZMJWJQ-ILDUYXDCSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-8-9(2)11(12(17)18)15-13(19)16(7)10(3)14(4,5)6/h9-11H,8H2,1-7H3,(H,15,19)(H,17,18)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 55009602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).