butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate

C11H19NO5 — CID 90136545

IUPACbutyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate
SMILESCCCCOC(=O)C[C@H](NC(=O)OC)C(C)=O
InChIInChI=1S/C11H19NO5/c1-4-5-6-17-10(14)7-9(8(2)13)12-11(15)16-3/h9H,4-7H2,1-3H3,(H,12,15)/t9-/m0/s1
InChIKeyNDCAHJBGTBJUPR-VIFPVBQESA-N
MW245.27 g/mol
LogP1.03
Rot. Bonds7

About butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate

butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate (PubChem CID 90136545) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate.

Molecular Properties

Compound Namebutyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate
PubChem CID90136545
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namebutyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate
SMILESCCCCOC(=O)C[C@H](NC(=O)OC)C(C)=O
InChIInChI=1S/C11H19NO5/c1-4-5-6-17-10(14)7-9(8(2)13)12-11(15)16-3/h9H,4-7H2,1-3H3,(H,12,15)/t9-/m0/s1
InChIKeyNDCAHJBGTBJUPR-VIFPVBQESA-N
XLogP1.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate?
The IUPAC name of butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate (CID 90136545) is butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate.
What is the SMILES notation for butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate?
The canonical SMILES for butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate is CCCCOC(=O)C[C@H](NC(=O)OC)C(C)=O.
What is the InChIKey of butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate?
The InChIKey is NDCAHJBGTBJUPR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-5-6-17-10(14)7-9(8(2)13)12-11(15)16-3/h9H,4-7H2,1-3H3,(H,12,15)/t9-/m0/s1.
What are the key properties of butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate?
butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate has a molecular weight of 245.27 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-(methoxycarbonylamino)-4-oxopentanoate is sourced from PubChem (CID 90136545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).