3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid

C11H22N2O4 — CID 63927768

IUPAC3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)CCC(C)NC(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)4-5-8(3)12-11(17)13-9(6-14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyZTLOJZPBGRCNIC-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.56
Rot. Bonds7

About 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid

3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid (PubChem CID 63927768) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid
PubChem CID63927768
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)CCC(C)NC(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-7(2)4-5-8(3)12-11(17)13-9(6-14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)
InChIKeyZTLOJZPBGRCNIC-UHFFFAOYSA-N
XLogP0.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
(2S)-3-hydroxy-2-(4-methylpentanoylamino)propanoic acid
CID 28778534
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
(2R)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757084
(2R)-3-hydroxy-2-(pentan-3-ylcarbamoylamino)propanoic acid
CID 80750743
(2R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 80757457
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 106346749
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107870556
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859
(2S)-5-amino-2-(6-methylheptan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61471308
(2S)-4-hydroxy-2-(4-methoxybutan-2-ylcarbamoylamino)butanoic acid
CID 107828090

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid (CID 63927768) is 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid is CC(C)CCC(C)NC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is ZTLOJZPBGRCNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-7(2)4-5-8(3)12-11(17)13-9(6-14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid?
3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(5-methylhexan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 63927768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).