(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

C17H27ClN2O6 — CID 10385753

IUPAC(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1C=C(Cl)C(O)CC1)C(=O)O
InChIInChI=1S/C17H27ClN2O6/c1-9(19-16(25)26-17(2,3)4)14(22)20-12(15(23)24)8-10-5-6-13(21)11(18)7-10/h7,9-10,12-13,21H,5-6,8H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)/t9-,10-,12-,13?/m0/s1
InChIKeyNBIZCHMZLYDTDQ-SZDXBLRXSA-N
MW390.86 g/mol
LogP1.75
Rot. Bonds6

About (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid

(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 10385753) has the molecular formula C17H27ClN2O6 and a molecular weight of 390.86 g/mol. Its IUPAC name is (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
PubChem CID10385753
Molecular FormulaC17H27ClN2O6
Molecular Weight390.86 g/mol
Exact Mass390.16
IUPAC Name(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1C=C(Cl)C(O)CC1)C(=O)O
InChIInChI=1S/C17H27ClN2O6/c1-9(19-16(25)26-17(2,3)4)14(22)20-12(15(23)24)8-10-5-6-13(21)11(18)7-10/h7,9-10,12-13,21H,5-6,8H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)/t9-,10-,12-,13?/m0/s1
InChIKeyNBIZCHMZLYDTDQ-SZDXBLRXSA-N
XLogP1.75
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-[(1S)-3-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10456354
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoic acid
CID 143215541
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 10385753) is (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1C=C(Cl)C(O)CC1)C(=O)O.
What is the InChIKey of (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The InChIKey is NBIZCHMZLYDTDQ-SZDXBLRXSA-N. The full InChI is InChI=1S/C17H27ClN2O6/c1-9(19-16(25)26-17(2,3)4)14(22)20-12(15(23)24)8-10-5-6-13(21)11(18)7-10/h7,9-10,12-13,21H,5-6,8H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)/t9-,10-,12-,13?/m0/s1.
What are the key properties of (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
(2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 390.86 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R)-3-chloro-4-hydroxycyclohex-2-en-1-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 10385753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).