(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H24N2O5 — CID 58794987

IUPAC(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(27)23-17(19(25)26)13-14-9-11-16(12-10-14)22-18(24)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)/t17-/m1/s1
InChIKeyMGIGICQVXBESRU-QGZVFWFLSA-N
MW384.43 g/mol
LogP3.46
Rot. Bonds6

About (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 58794987) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID58794987
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(27)23-17(19(25)26)13-14-9-11-16(12-10-14)22-18(24)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)/t17-/m1/s1
InChIKeyMGIGICQVXBESRU-QGZVFWFLSA-N
XLogP3.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143106551
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 58794987) is (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MGIGICQVXBESRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)28-20(27)23-17(19(25)26)13-14-9-11-16(12-10-14)22-18(24)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,24)(H,23,27)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 58794987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).