ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate

C18H27N3O4 — CID 134871261

IUPACethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C18H27N3O4/c1-5-25-17(23)16(11-13(2)3)19-18(24)21(20-14(4)22)12-15-9-7-6-8-10-15/h6-10,13,16H,5,11-12H2,1-4H3,(H,19,24)(H,20,22)/t16-/m0/s1
InChIKeyGCAIWZNAXAPIOP-INIZCTEOSA-N
MW349.43 g/mol
LogP2.23
Rot. Bonds7

About ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate (PubChem CID 134871261) 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]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate
PubChem CID134871261
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)NC(C)=O
InChIInChI=1S/C18H27N3O4/c1-5-25-17(23)16(11-13(2)3)19-18(24)21(20-14(4)22)12-15-9-7-6-8-10-15/h6-10,13,16H,5,11-12H2,1-4H3,(H,19,24)(H,20,22)/t16-/m0/s1
InChIKeyGCAIWZNAXAPIOP-INIZCTEOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate (CID 134871261) is ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate?
The InChIKey is GCAIWZNAXAPIOP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-5-25-17(23)16(11-13(2)3)19-18(24)21(20-14(4)22)12-15-9-7-6-8-10-15/h6-10,13,16H,5,11-12H2,1-4H3,(H,19,24)(H,20,22)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-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]-4-methylpentanoate is sourced from PubChem (CID 134871261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).