(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid

C20H30N2O6 — CID 71060529

IUPAC(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
SMILESC[C@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H30N2O6/c1-13(27-12-14-10-8-7-9-11-14)15(16(23)24)21-17(25)20(5,6)22-18(26)28-19(2,3)4/h7-11,13,15H,12H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)/t13-,15+/m0/s1
InChIKeyRWGCNVWUOJIGER-DZGCQCFKSA-N
MW394.47 g/mol
LogP2.46
Rot. Bonds8

About (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid

(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid (PubChem CID 71060529) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
PubChem CID71060529
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
SMILESC[C@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H30N2O6/c1-13(27-12-14-10-8-7-9-11-14)15(16(23)24)21-17(25)20(5,6)22-18(26)28-19(2,3)4/h7-11,13,15H,12H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)/t13-,15+/m0/s1
InChIKeyRWGCNVWUOJIGER-DZGCQCFKSA-N
XLogP2.46
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
methyl 2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[(2R)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoate
CID 11343941
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S,3R)-2-[[2-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate
CID 11062179

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid?
The IUPAC name of (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid (CID 71060529) is (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid is C[C@H](OCc1ccccc1)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid?
The InChIKey is RWGCNVWUOJIGER-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-13(27-12-14-10-8-7-9-11-14)15(16(23)24)21-17(25)20(5,6)22-18(26)28-19(2,3)4/h7-11,13,15H,12H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)/t13-,15+/m0/s1.
What are the key properties of (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid?
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 71060529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).