(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid

C20H28N2O6 — CID 10763089

IUPAC(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
SMILESN[C@@H](CC(=O)OC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O6/c21-16(11-18(23)28-15-9-5-2-6-10-15)19(24)22-17(20(25)26)13-27-12-14-7-3-1-4-8-14/h1,3-4,7-8,15-17H,2,5-6,9-13,21H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyVYZZLZSTBQUUEF-IRXDYDNUSA-N
MW392.45 g/mol
LogP1.37
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 10763089) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID10763089
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
SMILESN[C@@H](CC(=O)OC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C20H28N2O6/c21-16(11-18(23)28-15-9-5-2-6-10-15)19(24)22-17(20(25)26)13-27-12-14-7-3-1-4-8-14/h1,3-4,7-8,15-17H,2,5-6,9-13,21H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyVYZZLZSTBQUUEF-IRXDYDNUSA-N
XLogP1.37
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
(2S)-2-(2-bromopropanoylamino)-3-phenylmethoxypropanoic acid
CID 141127685
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid (CID 10763089) is (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid is N[C@@H](CC(=O)OC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is VYZZLZSTBQUUEF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H28N2O6/c21-16(11-18(23)28-15-9-5-2-6-10-15)19(24)22-17(20(25)26)13-27-12-14-7-3-1-4-8-14/h1,3-4,7-8,15-17H,2,5-6,9-13,21H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 392.45 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 10763089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).