(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid

C12H25N3O4 — CID 107837851

IUPAC(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCC(C)N(CCNC(=O)NC[C@H](O)C(=O)O)C(C)C
InChIInChI=1S/C12H25N3O4/c1-8(2)15(9(3)4)6-5-13-12(19)14-7-10(16)11(17)18/h8-10,16H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)/t10-/m0/s1
InChIKeyVDZVKZDUQDRRCI-JTQLQIEISA-N
MW275.35 g/mol
LogP-0.15
Rot. Bonds8

About (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107837851) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID107837851
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Name(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCC(C)N(CCNC(=O)NC[C@H](O)C(=O)O)C(C)C
InChIInChI=1S/C12H25N3O4/c1-8(2)15(9(3)4)6-5-13-12(19)14-7-10(16)11(17)18/h8-10,16H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)/t10-/m0/s1
InChIKeyVDZVKZDUQDRRCI-JTQLQIEISA-N
XLogP-0.15
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
1-[2-[di(propan-2-yl)amino]ethyl]-3-(2-hydroxyethyl)urea
CID 110894307
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
3-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 106341404
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
CID 4984668
2-hydroxy-3-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 66165318
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107840831
1-(2-aminoethyl)-3-[2-[di(propan-2-yl)amino]ethyl]urea;2,2,2-trifluoroacetic acid
CID 87451578
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 107565891

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid (CID 107837851) is (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid is CC(C)N(CCNC(=O)NC[C@H](O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is VDZVKZDUQDRRCI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O4/c1-8(2)15(9(3)4)6-5-13-12(19)14-7-10(16)11(17)18/h8-10,16H,5-7H2,1-4H3,(H,17,18)(H2,13,14,19)/t10-/m0/s1.
What are the key properties of (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 275.35 g/mol, XLogP of -0.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107837851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).