(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid

C8H13ClN2O4 — CID 107841019

IUPAC(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid
SMILESC=C(Cl)CNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H13ClN2O4/c1-5(9)4-11-8(15)10-3-2-6(12)7(13)14/h6,12H,1-4H2,(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyLSJZHPWRSVWFHX-LURJTMIESA-N
MW236.65 g/mol
LogP-0.13
Rot. Bonds6

About (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid

(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid (PubChem CID 107841019) has the molecular formula C8H13ClN2O4 and a molecular weight of 236.65 g/mol. Its IUPAC name is (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid
PubChem CID107841019
Molecular FormulaC8H13ClN2O4
Molecular Weight236.65 g/mol
Exact Mass236.06
IUPAC Name(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid
SMILESC=C(Cl)CNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H13ClN2O4/c1-5(9)4-11-8(15)10-3-2-6(12)7(13)14/h6,12H,1-4H2,(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyLSJZHPWRSVWFHX-LURJTMIESA-N
XLogP-0.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(2-amino-2-oxoethyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837805
(2S)-4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107838516
6-(2-chloroprop-2-enylcarbamoylamino)-4-ethylhexanoic acid
CID 113464801
4-(3,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841235
(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840086
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
(2S)-4-[2-(diethylamino)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 114007114
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
CID 107840685
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid (CID 107841019) is (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid is C=C(Cl)CNC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid?
The InChIKey is LSJZHPWRSVWFHX-LURJTMIESA-N. The full InChI is InChI=1S/C8H13ClN2O4/c1-5(9)4-11-8(15)10-3-2-6(12)7(13)14/h6,12H,1-4H2,(H,13,14)(H2,10,11,15)/t6-/m0/s1.
What are the key properties of (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid?
(2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid has a molecular weight of 236.65 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroprop-2-enylcarbamoylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107841019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).