(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid

C12H24N4O4 — CID 83112727

IUPAC(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCN(C)C(=O)NCCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N4O4/c1-12(2,3)8(9(17)18)15-10(19)13-6-7-14-11(20)16(4)5/h8H,6-7H2,1-5H3,(H,14,20)(H,17,18)(H2,13,15,19)/t8-/m1/s1
InChIKeyCETCEMHFHZZVAT-MRVPVSSYSA-N
MW288.35 g/mol
LogP0.06
Rot. Bonds5

About (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 83112727) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID83112727
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCN(C)C(=O)NCCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N4O4/c1-12(2,3)8(9(17)18)15-10(19)13-6-7-14-11(20)16(4)5/h8H,6-7H2,1-5H3,(H,14,20)(H,17,18)(H2,13,15,19)/t8-/m1/s1
InChIKeyCETCEMHFHZZVAT-MRVPVSSYSA-N
XLogP0.06
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
(2R)-2-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927982
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 63317153
(2R)-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 83112727) is (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid is CN(C)C(=O)NCCNC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is CETCEMHFHZZVAT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-12(2,3)8(9(17)18)15-10(19)13-6-7-14-11(20)16(4)5/h8H,6-7H2,1-5H3,(H,14,20)(H,17,18)(H2,13,15,19)/t8-/m1/s1.
What are the key properties of (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83112727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).