[(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C14H28N2O3 — CID 143352427

IUPAC[(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](C)CCNC(=O)[C@@H](NC(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-9(2)10(3)7-8-15-12(17)11(14(4,5)6)16-13(18)19/h9-11,16H,7-8H2,1-6H3,(H,15,17)(H,18,19)/t10-,11-/m1/s1
InChIKeyUBVZBXRHMMCZNJ-GHMZBOCLSA-N
MW272.39 g/mol
LogP2.47
Rot. Bonds6

About [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 143352427) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID143352427
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name[(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](C)CCNC(=O)[C@@H](NC(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-9(2)10(3)7-8-15-12(17)11(14(4,5)6)16-13(18)19/h9-11,16H,7-8H2,1-6H3,(H,15,17)(H,18,19)/t10-,11-/m1/s1
InChIKeyUBVZBXRHMMCZNJ-GHMZBOCLSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 143352427) is [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](C)CCNC(=O)[C@@H](NC(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is UBVZBXRHMMCZNJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-9(2)10(3)7-8-15-12(17)11(14(4,5)6)16-13(18)19/h9-11,16H,7-8H2,1-6H3,(H,15,17)(H,18,19)/t10-,11-/m1/s1.
What are the key properties of [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 272.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-3,4-dimethylpentyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 143352427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).