[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid

C13H25N3O3 — CID 154168342

IUPAC[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)NN1CCCCCC1
InChIInChI=1S/C13H25N3O3/c1-3-10(2)11(14-13(18)19)12(17)15-16-8-6-4-5-7-9-16/h10-11,14H,3-9H2,1-2H3,(H,15,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyZOFSHAQVTAPFPI-QWRGUYRKSA-N
MW271.36 g/mol
LogP1.58
Rot. Bonds5

About [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid

[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 154168342) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID154168342
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)O)C(=O)NN1CCCCCC1
InChIInChI=1S/C13H25N3O3/c1-3-10(2)11(14-13(18)19)12(17)15-16-8-6-4-5-7-9-16/h10-11,14H,3-9H2,1-2H3,(H,15,17)(H,18,19)/t10-,11-/m0/s1
InChIKeyZOFSHAQVTAPFPI-QWRGUYRKSA-N
XLogP1.58
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
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CID 83014321
benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
CID 9205074
(2S)-3-methyl-2-(piperidin-1-ylsulfonylamino)pentanoic acid
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2-cyclohexyloxy-N-piperidin-1-ylbutanamide
CID 102560917
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
3-methyl-N-piperidin-1-yl-2-sulfanylbutanamide
CID 107033871
2-bromo-3-methyl-N-piperidin-1-ylbutanamide
CID 83012008
(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475973
2-(hydroxymethyl)-3,3-dimethyl-N-piperidin-1-ylbutanamide
CID 58171914
(3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl)urea
CID 60634937

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 154168342) is [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)NN1CCCCCC1.
What is the InChIKey of [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is ZOFSHAQVTAPFPI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-3-10(2)11(14-13(18)19)12(17)15-16-8-6-4-5-7-9-16/h10-11,14H,3-9H2,1-2H3,(H,15,17)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 271.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(azepan-1-ylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 154168342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).