methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate

C19H27N3O5 — CID 164674593

IUPACmethyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC(NC(C)=O)C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C19H27N3O5/c1-12(2)17(19(26)27-4)22-16(24)10-15(21-13(3)23)18(25)20-11-14-8-6-5-7-9-14/h5-9,12,15,17H,10-11H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)/t15?,17-/m0/s1
InChIKeyFCWHLYNVLNFNFE-LWKPJOBUSA-N
MW377.44 g/mol
LogP0.51
Rot. Bonds9

About methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 164674593) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID164674593
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namemethyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CC(NC(C)=O)C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C19H27N3O5/c1-12(2)17(19(26)27-4)22-16(24)10-15(21-13(3)23)18(25)20-11-14-8-6-5-7-9-14/h5-9,12,15,17H,10-11H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)/t15?,17-/m0/s1
InChIKeyFCWHLYNVLNFNFE-LWKPJOBUSA-N
XLogP0.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl (2S)-2-[[(Z)-4-(benzylamino)-4-oxobut-2-en-2-yl]amino]-3-methylbutanoate
CID 10662296
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 71413189
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate (CID 164674593) is methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CC(NC(C)=O)C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is FCWHLYNVLNFNFE-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-12(2)17(19(26)27-4)22-16(24)10-15(21-13(3)23)18(25)20-11-14-8-6-5-7-9-14/h5-9,12,15,17H,10-11H2,1-4H3,(H,20,25)(H,21,23)(H,22,24)/t15?,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 377.44 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-acetamido-4-(benzylamino)-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 164674593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).