ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate

C15H25N3O5 — CID 157293803

IUPACethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1
InChIInChI=1S/C15H25N3O5/c1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22/h11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22)/t11-/m0/s1
InChIKeyKTHNMSCTXQMDDD-NSHDSACASA-N
MW327.38 g/mol
LogP0.24
Rot. Bonds9

About ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate

ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 157293803) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID157293803
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nameethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1
InChIInChI=1S/C15H25N3O5/c1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22/h11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22)/t11-/m0/s1
InChIKeyKTHNMSCTXQMDDD-NSHDSACASA-N
XLogP0.24
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate (CID 157293803) is ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(C)=O)CCC1.
What is the InChIKey of ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is KTHNMSCTXQMDDD-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O5/c1-3-23-13(21)15(7-5-8-15)12(20)18-11(10(2)19)6-4-9-17-14(16)22/h11H,3-9H2,1-2H3,(H,18,20)(H3,16,17,22)/t11-/m0/s1.
What are the key properties of ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate?
ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 157293803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).