(2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide

C15H28N4O4S — CID 171092763

IUPAC(2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCC(=O)NCC(=O)NCSCCCCCC=O
InChIInChI=1S/C15H28N4O4S/c1-12(16-2)15(23)18-10-13(21)17-9-14(22)19-11-24-8-6-4-3-5-7-20/h7,12,16H,3-6,8-11H2,1-2H3,(H,17,21)(H,18,23)(H,19,22)/t12-/m0/s1
InChIKeyMNFDCQSPUNYXQN-LBPRGKRZSA-N
MW360.48 g/mol
LogP-0.61
Rot. Bonds14

About (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide

(2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide (PubChem CID 171092763) has the molecular formula C15H28N4O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide
PubChem CID171092763
Molecular FormulaC15H28N4O4S
Molecular Weight360.48 g/mol
Exact Mass360.18
IUPAC Name(2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)NCC(=O)NCC(=O)NCSCCCCCC=O
InChIInChI=1S/C15H28N4O4S/c1-12(16-2)15(23)18-10-13(21)17-9-14(22)19-11-24-8-6-4-3-5-7-20/h7,12,16H,3-6,8-11H2,1-2H3,(H,17,21)(H,18,23)(H,19,22)/t12-/m0/s1
InChIKeyMNFDCQSPUNYXQN-LBPRGKRZSA-N
XLogP-0.61
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide (CID 171092763) is (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide is CN[C@@H](C)C(=O)NCC(=O)NCC(=O)NCSCCCCCC=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide?
The InChIKey is MNFDCQSPUNYXQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N4O4S/c1-12(16-2)15(23)18-10-13(21)17-9-14(22)19-11-24-8-6-4-3-5-7-20/h7,12,16H,3-6,8-11H2,1-2H3,(H,17,21)(H,18,23)(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide?
(2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide has a molecular weight of 360.48 g/mol, XLogP of -0.61, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[2-oxo-2-[[2-oxo-2-(6-oxohexylsulfanylmethylamino)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 171092763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).