(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C17H29N3O4 — CID 54502913

IUPAC(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(C1CCCC1)C1CCC1
InChIInChI=1S/C17H29N3O4/c1-10(19-17(24)13(18)9-14(21)22)16(23)20-15(12-7-4-8-12)11-5-2-3-6-11/h10-13,15H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t10-,13+,15?/m1/s1
InChIKeyYDRNWKMCFSNRQZ-VJCHLYOQSA-N
MW339.44 g/mol
LogP0.77
Rot. Bonds8

About (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54502913) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID54502913
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(C1CCCC1)C1CCC1
InChIInChI=1S/C17H29N3O4/c1-10(19-17(24)13(18)9-14(21)22)16(23)20-15(12-7-4-8-12)11-5-2-3-6-11/h10-13,15H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t10-,13+,15?/m1/s1
InChIKeyYDRNWKMCFSNRQZ-VJCHLYOQSA-N
XLogP0.77
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
(2R)-2-amino-N-(dicyclopropylmethyl)-4-methylpentanamide
CID 103629871
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246514
3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
3-amino-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoic acid;hydrate
CID 21447998
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
(3S)-3-amino-4-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454334
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 54502913) is (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(C1CCCC1)C1CCC1.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YDRNWKMCFSNRQZ-VJCHLYOQSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-10(19-17(24)13(18)9-14(21)22)16(23)20-15(12-7-4-8-12)11-5-2-3-6-11/h10-13,15H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t10-,13+,15?/m1/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 339.44 g/mol, XLogP of 0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54502913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).