(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid

C19H27N3O5 — CID 22871589

IUPAC(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1)C(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC=O)C(C)C
InChIInChI=1S/C19H27N3O5/c1-4-22(11-14-8-6-5-7-9-14)19(27)17(13(2)3)21-18(26)15(20-12-23)10-16(24)25/h5-9,12-13,15,17H,4,10-11H2,1-3H3,(H,20,23)(H,21,26)(H,24,25)/t15-,17+/m0/s1
InChIKeyHHWUOIRGGYIZRY-DOTOQJQBSA-N
MW377.44 g/mol
LogP0.77
Rot. Bonds11

About (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid

(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid (PubChem CID 22871589) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
PubChem CID22871589
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1)C(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC=O)C(C)C
InChIInChI=1S/C19H27N3O5/c1-4-22(11-14-8-6-5-7-9-14)19(27)17(13(2)3)21-18(26)15(20-12-23)10-16(24)25/h5-9,12-13,15,17H,4,10-11H2,1-3H3,(H,20,23)(H,21,26)(H,24,25)/t15-,17+/m0/s1
InChIKeyHHWUOIRGGYIZRY-DOTOQJQBSA-N
XLogP0.77
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
(3S)-3-[[2-[[(2S)-2-benzamido-3-methylbutanoyl]-benzylamino]acetyl]amino]-4-oxobutanoic acid
CID 54405243
(2S)-N-benzyl-N-ethyl-3-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 58715033
2-acetamido-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 60654045
N-ethyl-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 51156967
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
5-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 82846735
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
cyclobutyl 2-[[2-[(2-formamido-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]acetate
CID 178083376
N'-benzyl-N'-ethyl-N-propan-2-ylpropanediamide
CID 108940808

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid (CID 22871589) is (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid is CCN(Cc1ccccc1)C(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC=O)C(C)C.
What is the InChIKey of (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid?
The InChIKey is HHWUOIRGGYIZRY-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-4-22(11-14-8-6-5-7-9-14)19(27)17(13(2)3)21-18(26)15(20-12-23)10-16(24)25/h5-9,12-13,15,17H,4,10-11H2,1-3H3,(H,20,23)(H,21,26)(H,24,25)/t15-,17+/m0/s1.
What are the key properties of (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid?
(3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid has a molecular weight of 377.44 g/mol, XLogP of 0.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R)-1-[benzyl(ethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-formamido-4-oxobutanoic acid is sourced from PubChem (CID 22871589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).