pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate

C15H27NO3 — CID 20836661

IUPACpentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCOC(=O)[C@H](C)NC(=O)C1CCCCC1
InChIInChI=1S/C15H27NO3/c1-3-4-8-11-19-15(18)12(2)16-14(17)13-9-6-5-7-10-13/h12-13H,3-11H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyHKJWDOCLEAUOTO-LBPRGKRZSA-N
MW269.38 g/mol
LogP2.80
Rot. Bonds7

About pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate

pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate (PubChem CID 20836661) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
PubChem CID20836661
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namepentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCOC(=O)[C@H](C)NC(=O)C1CCCCC1
InChIInChI=1S/C15H27NO3/c1-3-4-8-11-19-15(18)12(2)16-14(17)13-9-6-5-7-10-13/h12-13H,3-11H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyHKJWDOCLEAUOTO-LBPRGKRZSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-(cyclohexanecarbonylamino)propanoate
CID 6420545
tridecyl (2S)-2-(cyclopentanecarbonylamino)propanoate
CID 20836982
tetradecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836864
tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836869
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 52517363
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
propan-2-yl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 94867461
octyl 2-amino-2-cyclohexylacetate
CID 63539863
pentadecyl 3-(cyclohexanecarbonylamino)propanoate
CID 91741547
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate?
The IUPAC name of pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate (CID 20836661) is pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate.
What is the SMILES notation for pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate?
The canonical SMILES for pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate is CCCCCOC(=O)[C@H](C)NC(=O)C1CCCCC1.
What is the InChIKey of pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate?
The InChIKey is HKJWDOCLEAUOTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-4-8-11-19-15(18)12(2)16-14(17)13-9-6-5-7-10-13/h12-13H,3-11H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate?
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate has a molecular weight of 269.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate is sourced from PubChem (CID 20836661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).