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

C16H28N2O5 — CID 5390018

IUPAC4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H28N2O5/c1-10(18-15(22)23-16(2,3)4)13(19)17-9-11-5-7-12(8-6-11)14(20)21/h10-12H,5-9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t10-,11?,12?/m0/s1
InChIKeyFIERBIPPSYHFNK-UNXYVOJBSA-N
MW328.41 g/mol
LogP1.91
Rot. Bonds5

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

4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 5390018) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID5390018
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H28N2O5/c1-10(18-15(22)23-16(2,3)4)13(19)17-9-11-5-7-12(8-6-11)14(20)21/h10-12H,5-9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t10-,11?,12?/m0/s1
InChIKeyFIERBIPPSYHFNK-UNXYVOJBSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.91
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]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 5390018) is 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FIERBIPPSYHFNK-UNXYVOJBSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(18-15(22)23-16(2,3)4)13(19)17-9-11-5-7-12(8-6-11)14(20)21/h10-12H,5-9H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t10-,11?,12?/m0/s1.
What are the key properties of 4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.91, 5 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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5390018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).