(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid

C16H21NO4 — CID 16218812

IUPAC(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid
SMILESC1CCC(CC1)[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyCUSYTUPJAYLNFQ-AWEZNQCLSA-N
MW291.34 g/mol
LogP3.40
Rot. Bonds6

About (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid

(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid (PubChem CID 16218812) has the molecular formula C16H21NO4 and a molecular weight of 291.34 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
PubChem CID16218812
Molecular FormulaC16H21NO4
Molecular Weight291.34 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid
SMILESC1CCC(CC1)[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChIInChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyCUSYTUPJAYLNFQ-AWEZNQCLSA-N
XLogP3.40
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity346

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid?
The IUPAC name of (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid (CID 16218812) is (2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid?
The canonical SMILES for (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid is C1CCC(CC1)[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2.
What is the InChIKey of (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid?
The InChIKey is CUSYTUPJAYLNFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid?
(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid has a molecular weight of 291.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid is sourced from PubChem (CID 16218812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).