(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid

C24H30N2O5 — CID 68690827

IUPAC(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O5/c1-17(22(28)29)26(16-19-13-9-6-10-14-19)21(27)20(15-18-11-7-5-8-12-18)25-23(30)31-24(2,3)4/h5-14,17,20H,15-16H2,1-4H3,(H,25,30)(H,28,29)/t17-,20+/m0/s1
InChIKeyZAKUERXAEYJADH-FXAWDEMLSA-N
MW426.51 g/mol
LogP3.62
Rot. Bonds8

About (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 68690827) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID68690827
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O5/c1-17(22(28)29)26(16-19-13-9-6-10-14-19)21(27)20(15-18-11-7-5-8-12-18)25-23(30)31-24(2,3)4/h5-14,17,20H,15-16H2,1-4H3,(H,25,30)(H,28,29)/t17-,20+/m0/s1
InChIKeyZAKUERXAEYJADH-FXAWDEMLSA-N
XLogP3.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
CID 101486195
CID 101486195
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]propanoic acid
CID 135322442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid (CID 68690827) is (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid is C[C@@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is ZAKUERXAEYJADH-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-17(22(28)29)26(16-19-13-9-6-10-14-19)21(27)20(15-18-11-7-5-8-12-18)25-23(30)31-24(2,3)4/h5-14,17,20H,15-16H2,1-4H3,(H,25,30)(H,28,29)/t17-,20+/m0/s1.
What are the key properties of (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 68690827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).