(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid

C24H32N2O5 — CID 138741230

IUPAC(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(CCNOCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)26(4)21(22(27)28)16-19-12-10-18(11-13-19)14-15-25-30-17-20-8-6-5-7-9-20/h5-13,21,25H,14-17H2,1-4H3,(H,27,28)/t21-/m0/s1
InChIKeyUMWAILRQBYKZFP-NRFANRHFSA-N
MW428.53 g/mol
LogP3.81
Rot. Bonds10

About (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid (PubChem CID 138741230) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
PubChem CID138741230
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(CCNOCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)26(4)21(22(27)28)16-19-12-10-18(11-13-19)14-15-25-30-17-20-8-6-5-7-9-20/h5-13,21,25H,14-17H2,1-4H3,(H,27,28)/t21-/m0/s1
InChIKeyUMWAILRQBYKZFP-NRFANRHFSA-N
XLogP3.81
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid (CID 138741230) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(CCNOCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid?
The InChIKey is UMWAILRQBYKZFP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)26(4)21(22(27)28)16-19-12-10-18(11-13-19)14-15-25-30-17-20-8-6-5-7-9-20/h5-13,21,25H,14-17H2,1-4H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid?
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid has a molecular weight of 428.53 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid is sourced from PubChem (CID 138741230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).