(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid

C9H18N2O4 — CID 104965693

IUPAC(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18N2O4/c1-4-5(2)10-9(15)11-7(6(3)12)8(13)14/h5-7,12H,4H2,1-3H3,(H,13,14)(H2,10,11,15)/t5?,6-,7+/m1/s1
InChIKeyKAUHWAYMSXFSOC-FWPZAIACSA-N
MW218.25 g/mol
LogP-0.08
Rot. Bonds5

About (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid (PubChem CID 104965693) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
PubChem CID104965693
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H18N2O4/c1-4-5(2)10-9(15)11-7(6(3)12)8(13)14/h5-7,12H,4H2,1-3H3,(H,13,14)(H2,10,11,15)/t5?,6-,7+/m1/s1
InChIKeyKAUHWAYMSXFSOC-FWPZAIACSA-N
XLogP-0.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid
CID 104966582
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
2-(2-ethylbutanoylamino)-3-hydroxybutanoic acid
CID 21201077
3-hydroxy-2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61460931
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid (CID 104965693) is (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid is CCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
The InChIKey is KAUHWAYMSXFSOC-FWPZAIACSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4-5(2)10-9(15)11-7(6(3)12)8(13)14/h5-7,12H,4H2,1-3H3,(H,13,14)(H2,10,11,15)/t5?,6-,7+/m1/s1.
What are the key properties of (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104965693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).