(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid

C9H18N2O4 — CID 107837964

IUPAC(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
SMILESCC(C)CCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(2)3-4-10-9(15)11-5-7(12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeyMXXHIHLQDZXHGD-ZETCQYMHSA-N
MW218.25 g/mol
LogP-0.22
Rot. Bonds6

About (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid (PubChem CID 107837964) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
PubChem CID107837964
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
SMILESCC(C)CCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-6(2)3-4-10-9(15)11-5-7(12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t7-/m0/s1
InChIKeyMXXHIHLQDZXHGD-ZETCQYMHSA-N
XLogP-0.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
1,3-bis(3-methylbutyl)urea
CID 22563958
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
2-hydroxy-3-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 66165318
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936
(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107840831
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
(2S)-4-(2-cyclopropylpropylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841065
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid (CID 107837964) is (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid is CC(C)CCNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid?
The InChIKey is MXXHIHLQDZXHGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6(2)3-4-10-9(15)11-5-7(12)8(13)14/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107837964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).