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

C18H27N3O4 — CID 134871216

IUPACethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)N(Cc1ccccc1)NC(C)=O)C(C)CC
InChIInChI=1S/C18H27N3O4/c1-5-13(3)16(17(23)25-6-2)19-18(24)21(20-14(4)22)12-15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3,(H,19,24)(H,20,22)/t13?,16-/m0/s1
InChIKeyGCCICCROEFIQQE-VYIIXAMBSA-N
MW349.43 g/mol
LogP2.23
Rot. Bonds7

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

ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate (PubChem CID 134871216) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
PubChem CID134871216
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)N(Cc1ccccc1)NC(C)=O)C(C)CC
InChIInChI=1S/C18H27N3O4/c1-5-13(3)16(17(23)25-6-2)19-18(24)21(20-14(4)22)12-15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3,(H,19,24)(H,20,22)/t13?,16-/m0/s1
InChIKeyGCCICCROEFIQQE-VYIIXAMBSA-N
XLogP2.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate (CID 134871216) is ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate is CCOC(=O)[C@@H](NC(=O)N(Cc1ccccc1)NC(C)=O)C(C)CC.
What is the InChIKey of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
The InChIKey is GCCICCROEFIQQE-VYIIXAMBSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-5-13(3)16(17(23)25-6-2)19-18(24)21(20-14(4)22)12-15-10-8-7-9-11-15/h7-11,13,16H,5-6,12H2,1-4H3,(H,19,24)(H,20,22)/t13?,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate?
ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate has a molecular weight of 349.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 134871216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).