4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide

C12H21N3O4S — CID 163495069

IUPAC4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
SMILESCC(=O)CNC(=O)[C@@H](CS)NC(=O)CCC(N)C(C)=O
InChIInChI=1S/C12H21N3O4S/c1-7(16)5-14-12(19)10(6-20)15-11(18)4-3-9(13)8(2)17/h9-10,20H,3-6,13H2,1-2H3,(H,14,19)(H,15,18)/t9?,10-/m1/s1
InChIKeyCPZJDTYNEXERHF-QVDQXJPCSA-N
MW303.38 g/mol
LogP-1.20
Rot. Bonds9

About 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide

4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide (PubChem CID 163495069) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide.

Molecular Properties

Compound Name4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
PubChem CID163495069
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
SMILESCC(=O)CNC(=O)[C@@H](CS)NC(=O)CCC(N)C(C)=O
InChIInChI=1S/C12H21N3O4S/c1-7(16)5-14-12(19)10(6-20)15-11(18)4-3-9(13)8(2)17/h9-10,20H,3-6,13H2,1-2H3,(H,14,19)(H,15,18)/t9?,10-/m1/s1
InChIKeyCPZJDTYNEXERHF-QVDQXJPCSA-N
XLogP-1.20
TPSA118.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide with MolForge

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Related Compounds

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 59658501
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)
CID 88632278

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide?
The IUPAC name of 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide (CID 163495069) is 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide.
What is the SMILES notation for 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide?
The canonical SMILES for 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide is CC(=O)CNC(=O)[C@@H](CS)NC(=O)CCC(N)C(C)=O.
What is the InChIKey of 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide?
The InChIKey is CPZJDTYNEXERHF-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-7(16)5-14-12(19)10(6-20)15-11(18)4-3-9(13)8(2)17/h9-10,20H,3-6,13H2,1-2H3,(H,14,19)(H,15,18)/t9?,10-/m1/s1.
What are the key properties of 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide?
4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide has a molecular weight of 303.38 g/mol, XLogP of -1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide is sourced from PubChem (CID 163495069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).