(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid

C19H28N2O5 — CID 170433979

IUPAC(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-6-15(17(23)24)21(12-14-10-8-7-9-11-14)16(22)13(2)20-18(25)26-19(3,4)5/h7-11,13,15H,6,12H2,1-5H3,(H,20,25)(H,23,24)/t13-,15+/m0/s1
InChIKeyGWDGVQJLQCYGHA-DZGCQCFKSA-N
MW364.44 g/mol
LogP2.79
Rot. Bonds7

About (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid

(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid (PubChem CID 170433979) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
PubChem CID170433979
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-6-15(17(23)24)21(12-14-10-8-7-9-11-14)16(22)13(2)20-18(25)26-19(3,4)5/h7-11,13,15H,6,12H2,1-5H3,(H,20,25)(H,23,24)/t13-,15+/m0/s1
InChIKeyGWDGVQJLQCYGHA-DZGCQCFKSA-N
XLogP2.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 134519580
tert-butyl N-[1-[benzyl(trimethylsilylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 174058064
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 177481544
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
CID 73195489
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009672
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid (CID 170433979) is (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid is CC[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
The InChIKey is GWDGVQJLQCYGHA-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-6-15(17(23)24)21(12-14-10-8-7-9-11-14)16(22)13(2)20-18(25)26-19(3,4)5/h7-11,13,15H,6,12H2,1-5H3,(H,20,25)(H,23,24)/t13-,15+/m0/s1.
What are the key properties of (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid?
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 170433979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).