methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate

C17H25N3O4 — CID 134871257

IUPACmethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)N(Cc1ccccc1)NC(C)=O)C(=O)OC
InChIInChI=1S/C17H25N3O4/c1-5-12(2)15(16(22)24-4)18-17(23)20(19-13(3)21)11-14-9-7-6-8-10-14/h6-10,12,15H,5,11H2,1-4H3,(H,18,23)(H,19,21)/t12?,15-/m0/s1
InChIKeyWUCYUMQVQYGMRZ-CVRLYYSRSA-N
MW335.40 g/mol
LogP1.84
Rot. Bonds6

About methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate

methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate (PubChem CID 134871257) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
PubChem CID134871257
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)N(Cc1ccccc1)NC(C)=O)C(=O)OC
InChIInChI=1S/C17H25N3O4/c1-5-12(2)15(16(22)24-4)18-17(23)20(19-13(3)21)11-14-9-7-6-8-10-14/h6-10,12,15H,5,11H2,1-4H3,(H,18,23)(H,19,21)/t12?,15-/m0/s1
InChIKeyWUCYUMQVQYGMRZ-CVRLYYSRSA-N
XLogP1.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate 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,3R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylpentanoate
CID 41118317
methyl 3-methyl-2-(3-phenylpropylcarbamoylamino)pentanoate
CID 3571846
N'-acetyl-N'-benzylacetohydrazide
CID 23198251
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
CID 122395708
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
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate (CID 134871257) is methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)N(Cc1ccccc1)NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
The InChIKey is WUCYUMQVQYGMRZ-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-12(2)15(16(22)24-4)18-17(23)20(19-13(3)21)11-14-9-7-6-8-10-14/h6-10,12,15H,5,11H2,1-4H3,(H,18,23)(H,19,21)/t12?,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate has a molecular weight of 335.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 134871257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).