(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid

C24H30N2O5 — CID 67530189

IUPAC(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@H](NC(=O)C([C@@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-16(18-13-9-6-10-14-18)25-21(27)19(24(2,3)4)20(22(28)29)26-23(30)31-15-17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,25,27)(H,26,30)(H,28,29)/t16-,19?,20-/m1/s1
InChIKeyZIQZPUHPISBUEX-ZNCRQWOUSA-N
MW426.51 g/mol
LogP3.91
Rot. Bonds8

About (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid

(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 67530189) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID67530189
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@H](NC(=O)C([C@@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-16(18-13-9-6-10-14-18)25-21(27)19(24(2,3)4)20(22(28)29)26-23(30)31-15-17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,25,27)(H,26,30)(H,28,29)/t16-,19?,20-/m1/s1
InChIKeyZIQZPUHPISBUEX-ZNCRQWOUSA-N
XLogP3.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
CID 44551862
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
(2S,3R)-2-[(2-benzylphenyl)methoxycarbonylamino]-3-hydroxybutanoic acid
CID 163210278
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 67530189) is (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid is C[C@@H](NC(=O)C([C@@H](NC(=O)OCc1ccccc1)C(=O)O)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is ZIQZPUHPISBUEX-ZNCRQWOUSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(18-13-9-6-10-14-18)25-21(27)19(24(2,3)4)20(22(28)29)26-23(30)31-15-17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,25,27)(H,26,30)(H,28,29)/t16-,19?,20-/m1/s1.
What are the key properties of (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 67530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).