4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid

C15H26N2O5 — CID 22880349

IUPAC4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H26N2O5/c1-9(16-14(21)22-15(2,3)4)12(18)17-11-7-5-10(6-8-11)13(19)20/h9-11H,5-8H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)/t9-,10?,11?/m0/s1
InChIKeyOPGSIHABECHKLA-WHXUTIOJSA-N
MW314.38 g/mol
LogP1.66
Rot. Bonds4

About 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid

4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 22880349) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID22880349
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H26N2O5/c1-9(16-14(21)22-15(2,3)4)12(18)17-11-7-5-10(6-8-11)13(19)20/h9-11H,5-8H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)/t9-,10?,11?/m0/s1
InChIKeyOPGSIHABECHKLA-WHXUTIOJSA-N
XLogP1.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid (CID 22880349) is 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OPGSIHABECHKLA-WHXUTIOJSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-9(16-14(21)22-15(2,3)4)12(18)17-11-7-5-10(6-8-11)13(19)20/h9-11H,5-8H2,1-4H3,(H,16,21)(H,17,18)(H,19,20)/t9-,10?,11?/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22880349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).