(2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid

C9H17NO3 — CID 12003069

IUPAC(2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC1CCCCC1
InChIInChI=1S/C9H17NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h7-8,10-11H,1-6H2,(H,12,13)/t8-/m0/s1
InChIKeyKSKBNEPTTKVOSD-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.35
Rot. Bonds4

About (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid

(2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid (PubChem CID 12003069) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid
PubChem CID12003069
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NC1CCCCC1
InChIInChI=1S/C9H17NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h7-8,10-11H,1-6H2,(H,12,13)/t8-/m0/s1
InChIKeyKSKBNEPTTKVOSD-QMMMGPOBSA-N
XLogP0.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid (CID 12003069) is (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NC1CCCCC1.
What is the InChIKey of (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid?
The InChIKey is KSKBNEPTTKVOSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h7-8,10-11H,1-6H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid?
(2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 12003069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).