(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine

C28H45ClN2O5 — CID 56777335

IUPAC(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.C[C@@H](OCc1ccc(Cl)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H22ClNO5.C12H23N/c1-10(22-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)23-16(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,10,13H,9H2,1-4H3,(H,18,21)(H,19,20);11-13H,1-10H2/t10-,13+;/m1./s1
InChIKeyGMJJJXGBINHVRL-HTKOBJQYSA-N
MW525.13 g/mol
LogP6.46
Rot. Bonds8

About (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine

(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine (PubChem CID 56777335) has the molecular formula C28H45ClN2O5 and a molecular weight of 525.13 g/mol. Its IUPAC name is (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
PubChem CID56777335
Molecular FormulaC28H45ClN2O5
Molecular Weight525.13 g/mol
Exact Mass524.30
IUPAC Name(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.C[C@@H](OCc1ccc(Cl)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H22ClNO5.C12H23N/c1-10(22-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)23-16(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,10,13H,9H2,1-4H3,(H,18,21)(H,19,20);11-13H,1-10H2/t10-,13+;/m1./s1
InChIKeyGMJJJXGBINHVRL-HTKOBJQYSA-N
XLogP6.46
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
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
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine (CID 56777335) is (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.C[C@@H](OCc1ccc(Cl)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?
The InChIKey is GMJJJXGBINHVRL-HTKOBJQYSA-N. The full InChI is InChI=1S/C16H22ClNO5.C12H23N/c1-10(22-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)23-16(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,10,13H,9H2,1-4H3,(H,18,21)(H,19,20);11-13H,1-10H2/t10-,13+;/m1./s1.
What are the key properties of (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine?
(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 525.13 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 56777335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).