(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid

C20H30N2O6 — CID 71076042

IUPAC(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
SMILESCc1ccc(COC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C20H30N2O6/c1-13-7-9-14(10-8-13)11-27-12-15(16(23)24)21-17(25)20(5,6)22-18(26)28-19(2,3)4/h7-10,15H,11-12H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyHRBFGJMAJXDLNN-OAHLLOKOSA-N
MW394.47 g/mol
LogP2.38
Rot. Bonds8

About (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid

(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid (PubChem CID 71076042) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
PubChem CID71076042
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
SMILESCc1ccc(COC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C20H30N2O6/c1-13-7-9-14(10-8-13)11-27-12-15(16(23)24)21-17(25)20(5,6)22-18(26)28-19(2,3)4/h7-10,15H,11-12H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyHRBFGJMAJXDLNN-OAHLLOKOSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22883358
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
ethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
CID 59975820
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylpentanoic acid
CID 71060534
tert-butyl N-[4-(4-methylphenyl)-1-phenylmethoxybutan-2-yl]carbamate
CID 122389860
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid?
The IUPAC name of (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid (CID 71076042) is (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid is Cc1ccc(COC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid?
The InChIKey is HRBFGJMAJXDLNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-13-7-9-14(10-8-13)11-27-12-15(16(23)24)21-17(25)20(5,6)22-18(26)28-19(2,3)4/h7-10,15H,11-12H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid?
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid is sourced from PubChem (CID 71076042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).