(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate

C14H27NO5 — CID 140883558

IUPAC(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate
SMILESO.[2H]C1(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4.H2O/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);1H2/t11-;/m0./s1/i10D;
InChIKeyKGIDHDHQFLWAMT-LXDNMCOSSA-N
MW290.38 g/mol
LogP2.11
Rot. Bonds4

About (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate

(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate (PubChem CID 140883558) has the molecular formula C14H27NO5 and a molecular weight of 290.38 g/mol. Its IUPAC name is (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate
PubChem CID140883558
Molecular FormulaC14H27NO5
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC Name(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate
SMILESO.[2H]C1(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4.H2O/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);1H2/t11-;/m0./s1/i10D;
InChIKeyKGIDHDHQFLWAMT-LXDNMCOSSA-N
XLogP2.11
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22812957
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
(2S)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66921346
(2R)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66702283
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate?
The IUPAC name of (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate (CID 140883558) is (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate.
What is the SMILES notation for (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate?
The canonical SMILES for (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate is O.[2H]C1(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate?
The InChIKey is KGIDHDHQFLWAMT-LXDNMCOSSA-N. The full InChI is InChI=1S/C14H25NO4.H2O/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);1H2/t11-;/m0./s1/i10D;.
What are the key properties of (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate?
(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate has a molecular weight of 290.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate is sourced from PubChem (CID 140883558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).