(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid

C12H25N3O4 — CID 114139590

IUPAC(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
SMILESCC(C)N(C)CCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H25N3O4/c1-9(2)15(3)7-4-6-13-12(19)14-10(5-8-16)11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)/t10-/m0/s1
InChIKeyWLSVKIGJYAHCPV-JTQLQIEISA-N
MW275.35 g/mol
LogP-0.15
Rot. Bonds9

About (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid (PubChem CID 114139590) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
PubChem CID114139590
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
SMILESCC(C)N(C)CCCNC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H25N3O4/c1-9(2)15(3)7-4-6-13-12(19)14-10(5-8-16)11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)/t10-/m0/s1
InChIKeyWLSVKIGJYAHCPV-JTQLQIEISA-N
XLogP-0.15
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
(2R)-5-amino-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]-5-oxopentanoic acid
CID 106039241
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107827546
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid (CID 114139590) is (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid is CC(C)N(C)CCCNC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
The InChIKey is WLSVKIGJYAHCPV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O4/c1-9(2)15(3)7-4-6-13-12(19)14-10(5-8-16)11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)/t10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114139590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).