(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid

C11H22N2O4 — CID 107840287

IUPAC(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
SMILESCCC(C)CC(C)NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-7(2)5-8(3)13-11(17)12-6-9(14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t7?,8?,9-/m0/s1
InChIKeyACLOFWFDIJZZOB-HACHORDNSA-N
MW246.31 g/mol
LogP0.56
Rot. Bonds7

About (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid (PubChem CID 107840287) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
PubChem CID107840287
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
SMILESCCC(C)CC(C)NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H22N2O4/c1-4-7(2)5-8(3)13-11(17)12-6-9(14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t7?,8?,9-/m0/s1
InChIKeyACLOFWFDIJZZOB-HACHORDNSA-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

3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166964
3-(2-methylbutylcarbamoylamino)butanoic acid
CID 62691851
(2S)-3-(1-cyclopropylpropan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 107840066
(2S)-3-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]-2-hydroxypropanoic acid
CID 107840915
2-hydroxy-2-methyl-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 66177031
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
CID 82848355
2-hydroxy-3-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]propanoic acid
CID 66164909
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060
2-[(4-methylpentan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 65223798

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid (CID 107840287) is (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid is CCC(C)CC(C)NC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is ACLOFWFDIJZZOB-HACHORDNSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-4-7(2)5-8(3)13-11(17)12-6-9(14)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(4-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 (2S)-2-hydroxy-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107840287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).