3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid

C11H21N3O4 — CID 64896520

IUPAC3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-7(2)14-9(15)4-5-13-11(18)8(12)6-10(16)17/h7-8H,3-6,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyKXZFCWDACCQPMK-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.79
Rot. Bonds8

About 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid

3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 64896520) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID64896520
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-7(2)14-9(15)4-5-13-11(18)8(12)6-10(16)17/h7-8H,3-6,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyKXZFCWDACCQPMK-UHFFFAOYSA-N
XLogP-0.79
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]propanamide;hydrochloride
CID 119297115
2-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]pentanediamide
CID 143230381
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
4-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]pentanamide;hydrochloride
CID 120560806
4-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-3-methoxybutanoic acid
CID 103159154
3-acetamido-N-butan-2-ylpropanamide;ethane
CID 153386915
3-(aminomethyl)-N-[3-(butan-2-ylamino)-3-oxopropyl]pentanamide
CID 81086542
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 79400915
3-amino-N-[(2S)-butan-2-yl]butanamide
CID 142118681
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
(2S)-2-amino-4-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]pentanamide;hydrochloride
CID 119703887

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid (CID 64896520) is 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid is CCC(C)NC(=O)CCNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is KXZFCWDACCQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-3-7(2)14-9(15)4-5-13-11(18)8(12)6-10(16)17/h7-8H,3-6,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid?
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).