(3S)-3-(chloroamino)-2-hydroxyheptanoic acid

C7H14ClNO3 — CID 89261438

IUPAC(3S)-3-(chloroamino)-2-hydroxyheptanoic acid
SMILESCCCC[C@H](NCl)C(O)C(=O)O
InChIInChI=1S/C7H14ClNO3/c1-2-3-4-5(9-8)6(10)7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)/t5-,6?/m0/s1
InChIKeyLEWQPDVSRZUWJH-ZBHICJROSA-N
MW195.65 g/mol
LogP0.73
Rot. Bonds6

About (3S)-3-(chloroamino)-2-hydroxyheptanoic acid

(3S)-3-(chloroamino)-2-hydroxyheptanoic acid (PubChem CID 89261438) has the molecular formula C7H14ClNO3 and a molecular weight of 195.65 g/mol. Its IUPAC name is (3S)-3-(chloroamino)-2-hydroxyheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(chloroamino)-2-hydroxyheptanoic acid
PubChem CID89261438
Molecular FormulaC7H14ClNO3
Molecular Weight195.65 g/mol
Exact Mass195.07
IUPAC Name(3S)-3-(chloroamino)-2-hydroxyheptanoic acid
SMILESCCCC[C@H](NCl)C(O)C(=O)O
InChIInChI=1S/C7H14ClNO3/c1-2-3-4-5(9-8)6(10)7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)/t5-,6?/m0/s1
InChIKeyLEWQPDVSRZUWJH-ZBHICJROSA-N
XLogP0.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxyhexanoic acid
CID 6995511
butan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162268367
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
ethane;2-hydroxyhexanoic acid
CID 20976061
(2R)-2-chlorohexanoic acid
CID 12732681
2-butylpropanedioic acid;dihydrochloride
CID 87134690
butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate
CID 89167264
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2R,3R)-3-amino-2-hydroxyoctanoic acid
CID 10749769
(2R)-2-hydroxy-3-methylundecanoic acid
CID 175805023
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
magnesium;2-butylpropanedioic acid;hydride
CID 174337936

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloroamino)-2-hydroxyheptanoic acid?
The IUPAC name of (3S)-3-(chloroamino)-2-hydroxyheptanoic acid (CID 89261438) is (3S)-3-(chloroamino)-2-hydroxyheptanoic acid.
What is the SMILES notation for (3S)-3-(chloroamino)-2-hydroxyheptanoic acid?
The canonical SMILES for (3S)-3-(chloroamino)-2-hydroxyheptanoic acid is CCCC[C@H](NCl)C(O)C(=O)O.
What is the InChIKey of (3S)-3-(chloroamino)-2-hydroxyheptanoic acid?
The InChIKey is LEWQPDVSRZUWJH-ZBHICJROSA-N. The full InChI is InChI=1S/C7H14ClNO3/c1-2-3-4-5(9-8)6(10)7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)/t5-,6?/m0/s1.
What are the key properties of (3S)-3-(chloroamino)-2-hydroxyheptanoic acid?
(3S)-3-(chloroamino)-2-hydroxyheptanoic acid has a molecular weight of 195.65 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloroamino)-2-hydroxyheptanoic acid is sourced from PubChem (CID 89261438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).