3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid

C9H18N2O4 — CID 66166113

IUPAC3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCN(C)C(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-4-5-11(2)9(15)10-6-7(12)8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyGSNGUKWBTWNOAS-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.13
Rot. Bonds6

About 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid

3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 66166113) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID66166113
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCN(C)C(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-4-5-11(2)9(15)10-6-7(12)8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyGSNGUKWBTWNOAS-UHFFFAOYSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
(2S)-2-hydroxy-3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 107839821
2-[[[butyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65219387
(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107839256
2-hydroxy-3-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
CID 66167834
3-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66167624
2-[[butyl(methyl)carbamoyl]amino]acetic acid
CID 28507820
3-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66167159
3-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66165725
2-hydroxy-3-[[methyl(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 66166586
(2S)-2-hydroxy-3-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 107838620
3-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66167992

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 66166113) is 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid is CCCCN(C)C(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is GSNGUKWBTWNOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-4-5-11(2)9(15)10-6-7(12)8(13)14/h7,12H,3-6H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid?
3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66166113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).