[(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid

C12H21N3O5S2 — CID 154942773

IUPAC[(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid
SMILESO=C(O)NCCCC[C@H](NC(=O)O)C(=O)NC1CCSSC1
InChIInChI=1S/C12H21N3O5S2/c16-10(14-8-4-6-21-22-7-8)9(15-12(19)20)3-1-2-5-13-11(17)18/h8-9,13,15H,1-7H2,(H,14,16)(H,17,18)(H,19,20)/t8?,9-/m0/s1
InChIKeyXMBDKASDJBNNQC-GKAPJAKFSA-N
MW351.45 g/mol
LogP1.33
Rot. Bonds8

About [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid

[(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid (PubChem CID 154942773) has the molecular formula C12H21N3O5S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid
PubChem CID154942773
Molecular FormulaC12H21N3O5S2
Molecular Weight351.45 g/mol
Exact Mass351.09
IUPAC Name[(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid
SMILESO=C(O)NCCCC[C@H](NC(=O)O)C(=O)NC1CCSSC1
InChIInChI=1S/C12H21N3O5S2/c16-10(14-8-4-6-21-22-7-8)9(15-12(19)20)3-1-2-5-13-11(17)18/h8-9,13,15H,1-7H2,(H,14,16)(H,17,18)(H,19,20)/t8?,9-/m0/s1
InChIKeyXMBDKASDJBNNQC-GKAPJAKFSA-N
XLogP1.33
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(carboxyamino)hexanoic acid
CID 23574348
tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 162391345
[1-(2-acetylhydrazinyl)-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
CID 138586594
[(2S)-1-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-bis(carboxyamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-(carboxyamino)-1-oxohexan-2-yl]carbamic acid
CID 89264397
[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
CID 174242727
[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-5-(carboxyamino)-1-oxopentan-2-yl]carbamic acid
CID 138591868
[(4S)-5-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-4-(cyclopropanecarbonylamino)-5-oxopentyl]carbamic acid
CID 155071950
[(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(cyclopropanecarbonylamino)-5-oxopentyl]carbamic acid
CID 138591536
4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 170392127
10-(carboxyamino)decan-3-ylcarbamic acid
CID 175071012
[6-(cyclohexylamino)-6-oxo-5-(1H-pyrrol-2-yl)hexyl]carbamic acid
CID 90697270
[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid
CID 123835165

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid (CID 154942773) is [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid is O=C(O)NCCCC[C@H](NC(=O)O)C(=O)NC1CCSSC1.
What is the InChIKey of [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid?
The InChIKey is XMBDKASDJBNNQC-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H21N3O5S2/c16-10(14-8-4-6-21-22-7-8)9(15-12(19)20)3-1-2-5-13-11(17)18/h8-9,13,15H,1-7H2,(H,14,16)(H,17,18)(H,19,20)/t8?,9-/m0/s1.
What are the key properties of [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid?
[(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid has a molecular weight of 351.45 g/mol, XLogP of 1.33, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-(carboxyamino)-1-(dithian-4-ylamino)-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 154942773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).