(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid

C12H21NO4 — CID 107834810

IUPAC(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1CCCCCC1
InChIInChI=1S/C12H21NO4/c14-10(12(16)17)7-8-13-11(15)9-5-3-1-2-4-6-9/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyCFPRETQAAWXHDD-JTQLQIEISA-N
MW243.30 g/mol
LogP0.91
Rot. Bonds5

About (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid

(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid (PubChem CID 107834810) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid
PubChem CID107834810
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)C1CCCCCC1
InChIInChI=1S/C12H21NO4/c14-10(12(16)17)7-8-13-11(15)9-5-3-1-2-4-6-9/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyCFPRETQAAWXHDD-JTQLQIEISA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 107833948
4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 107831751
(2S)-4-[(1-acetylpiperidine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834670
2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 107832364
(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 107834559
3-(cyclobutanecarbonylamino)-2-hydroxypropanoic acid
CID 66167867
4-(cyclobutanecarbonylamino)-2-methylbutanoic acid
CID 80538268
4-(3-cyclohexylpropanoylamino)-2-hydroxybutanoic acid
CID 114006236
2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid
CID 107831935
2-hydroxy-4-[(2-methylpiperidine-4-carbonyl)amino]butanoic acid
CID 114006821
2-hydroxy-4-[(3-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 107835996
4-(2,3-dihydro-1H-indene-2-carbonylamino)-2-hydroxybutanoic acid
CID 107832373

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid (CID 107834810) is (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)C1CCCCCC1.
What is the InChIKey of (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid?
The InChIKey is CFPRETQAAWXHDD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c14-10(12(16)17)7-8-13-11(15)9-5-3-1-2-4-6-9/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid?
(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107834810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).