(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid

C26H34N2O7 — CID 11420362

IUPAC(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C26H34N2O7/c1-18(34-16-20-13-9-6-10-14-20)22(28-25(32)35-26(2,3)4)23(29)27-21(24(30)31)17-33-15-19-11-7-5-8-12-19/h5-14,18,21-22H,15-17H2,1-4H3,(H,27,29)(H,28,32)(H,30,31)/t18-,21-,22+/m1/s1
InChIKeyFYTLATGLPLZTBE-QIJUGHKUSA-N
MW486.57 g/mol
LogP3.27
Rot. Bonds12

About (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid

(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 11420362) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID11420362
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C26H34N2O7/c1-18(34-16-20-13-9-6-10-14-20)22(28-25(32)35-26(2,3)4)23(29)27-21(24(30)31)17-33-15-19-11-7-5-8-12-19/h5-14,18,21-22H,15-17H2,1-4H3,(H,27,29)(H,28,32)(H,30,31)/t18-,21-,22+/m1/s1
InChIKeyFYTLATGLPLZTBE-QIJUGHKUSA-N
XLogP3.27
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 15003890
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid (CID 11420362) is (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid is C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is FYTLATGLPLZTBE-QIJUGHKUSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-18(34-16-20-13-9-6-10-14-20)22(28-25(32)35-26(2,3)4)23(29)27-21(24(30)31)17-33-15-19-11-7-5-8-12-19/h5-14,18,21-22H,15-17H2,1-4H3,(H,27,29)(H,28,32)(H,30,31)/t18-,21-,22+/m1/s1.
What are the key properties of (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid?
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 486.57 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 11420362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).