3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid

C12H22N2O4 — CID 82821765

IUPAC3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-5-8(2)14-9(15)6-7-13-10(16)12(3,4)11(17)18/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyFIKLLLCAVNRPSM-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds7

About 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821765) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821765
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-5-8(2)14-9(15)6-7-13-10(16)12(3,4)11(17)18/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyFIKLLLCAVNRPSM-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-2-(ethylamino)-2-methylpropanamide
CID 62836284
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
N-butan-2-yl-3-(3-methylbutan-2-ylcarbamoylamino)propanamide
CID 60545815
N-[(2R)-butan-2-yl]-3-[[(2R)-3,3-dimethylbutan-2-yl]amino]propanamide
CID 97230749
N-[(2S)-butan-2-yl]-3-[[(2S)-3,3-dimethylbutan-2-yl]amino]propanamide
CID 97230748
3-acetamido-N-butan-2-ylpropanamide;ethane
CID 153386915
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
3-[(2-anilinoacetyl)amino]-N-butan-2-ylpropanamide
CID 61022348
2-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]propanamide;hydrochloride
CID 119297115
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-hydroxypentanamide
CID 79192929
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
(E)-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 54900855

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82821765) is 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid is CCC(C)NC(=O)CCNC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is FIKLLLCAVNRPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-8(2)14-9(15)6-7-13-10(16)12(3,4)11(17)18/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).