(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid

C11H23N3O4 — CID 107827554

IUPAC(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
SMILESCC(C)N(C)CCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H23N3O4/c1-8(2)14(3)6-5-12-11(18)13-9(4-7-15)10(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t9-/m0/s1
InChIKeyIUXUQGLKOSDYIP-VIFPVBQESA-N
MW261.32 g/mol
LogP-0.54
Rot. Bonds8

About (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid (PubChem CID 107827554) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
PubChem CID107827554
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
SMILESCC(C)N(C)CCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C11H23N3O4/c1-8(2)14(3)6-5-12-11(18)13-9(4-7-15)10(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t9-/m0/s1
InChIKeyIUXUQGLKOSDYIP-VIFPVBQESA-N
XLogP-0.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 114139590
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107827546
(2R)-5-amino-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]-5-oxopentanoic acid
CID 106039241
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 114134201
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 61180979
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 107565891
(2S)-4-hydroxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107827283
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid (CID 107827554) is (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid is CC(C)N(C)CCNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid?
The InChIKey is IUXUQGLKOSDYIP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23N3O4/c1-8(2)14(3)6-5-12-11(18)13-9(4-7-15)10(16)17/h8-9,15H,4-7H2,1-3H3,(H,16,17)(H2,12,13,18)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid has a molecular weight of 261.32 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107827554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).