(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

C15H21NO4 — CID 11265942

IUPAC(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-11(2)8-13(9-14(17)18)16-15(19)20-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyNXDHEHGNNDPBNL-ZDUSSCGKSA-N
MW279.34 g/mol
LogP2.80
Rot. Bonds7

About (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 11265942) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID11265942
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-11(2)8-13(9-14(17)18)16-15(19)20-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyNXDHEHGNNDPBNL-ZDUSSCGKSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
CID 177479953

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid (CID 11265942) is (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is NXDHEHGNNDPBNL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)8-13(9-14(17)18)16-15(19)20-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid?
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 11265942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).