(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

C21H30N2O5 — CID 165125157

IUPAC(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILES[2H]CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCC=C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H30N2O5/c1-6-12-28-21(27)23(5)17(13-15(2)3)19(24)22(4)18(20(25)26)14-16-10-8-7-9-11-16/h6-11,15,17-18H,1,12-14H2,2-5H3,(H,25,26)/t17-,18-/m0/s1/i4D
InChIKeyFJRCATUIZZSVFY-QSQAAFEDSA-N
MW391.49 g/mol
LogP2.81
Rot. Bonds11

About (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 165125157) has the molecular formula C21H30N2O5 and a molecular weight of 391.49 g/mol. Its IUPAC name is (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID165125157
Molecular FormulaC21H30N2O5
Molecular Weight391.49 g/mol
Exact Mass391.22
IUPAC Name(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILES[2H]CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCC=C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H30N2O5/c1-6-12-28-21(27)23(5)17(13-15(2)3)19(24)22(4)18(20(25)26)14-16-10-8-7-9-11-16/h6-11,15,17-18H,1,12-14H2,2-5H3,(H,25,26)/t17-,18-/m0/s1/i4D
InChIKeyFJRCATUIZZSVFY-QSQAAFEDSA-N
XLogP2.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 157332982
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
CID 165125146
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
CID 87647467
CID 87647467
(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
CID 132528630
[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 158044979
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 165125157) is (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is [2H]CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCC=C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is FJRCATUIZZSVFY-QSQAAFEDSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-6-12-28-21(27)23(5)17(13-15(2)3)19(24)22(4)18(20(25)26)14-16-10-8-7-9-11-16/h6-11,15,17-18H,1,12-14H2,2-5H3,(H,25,26)/t17-,18-/m0/s1/i4D.
What are the key properties of (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 391.49 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 165125157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).