(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid

C14H18N2O4 — CID 107828270

IUPAC(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NCC1Cc2ccccc21)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H18N2O4/c17-6-5-12(13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,12,17H,5-8H2,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1
InChIKeyWBATVHGLDNIIKJ-KFJBMODSSA-N
MW278.31 g/mol
LogP0.46
Rot. Bonds6

About (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid

(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 107828270) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID107828270
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NCC1Cc2ccccc21)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H18N2O4/c17-6-5-12(13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,12,17H,5-8H2,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1
InChIKeyWBATVHGLDNIIKJ-KFJBMODSSA-N
XLogP0.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 66409556
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
(2R)-4-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoylamino)butanoic acid
CID 107827485
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
2-hydroxyethyl N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)carbamate
CID 79348790
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028
2-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoylamino)pentanoic acid
CID 79218626
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
(2S)-2-(cyclopentylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826145
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
CID 106349555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid (CID 107828270) is (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid is O=C(NCC1Cc2ccccc21)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is WBATVHGLDNIIKJ-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-6-5-12(13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,12,17H,5-8H2,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid?
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107828270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).