(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid

C9H17N3O4S — CID 121295230

IUPAC(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)CN[C@@H](CS)C(=O)O
InChIInChI=1S/C9H17N3O4S/c10-5(1-2-8(11)14)7(13)3-12-6(4-17)9(15)16/h5-6,12,17H,1-4,10H2,(H2,11,14)(H,15,16)/t5-,6-/m0/s1
InChIKeyVLFNVIPLMPILJV-WDSKDSINSA-N
MW263.32 g/mol
LogP-1.88
Rot. Bonds9

About (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid (PubChem CID 121295230) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid
PubChem CID121295230
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)CN[C@@H](CS)C(=O)O
InChIInChI=1S/C9H17N3O4S/c10-5(1-2-8(11)14)7(13)3-12-6(4-17)9(15)16/h5-6,12,17H,1-4,10H2,(H2,11,14)(H,15,16)/t5-,6-/m0/s1
InChIKeyVLFNVIPLMPILJV-WDSKDSINSA-N
XLogP-1.88
TPSA135.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-selanylpropanoic acid
CID 173197611
2-amino-6-[(1-carboxy-2-sulfanylethyl)amino]-5-oxohexanoic acid
CID 118368268
(2S)-2-amino-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxohexanoic acid
CID 118368269
5-amino-2-[[5-amino-2-[[2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 23088280
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
(3S)-3-amino-4-[[(2S)-5-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145454405
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18220800
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263774
4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478060
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18478509
2-aminopentanedioic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174295124
2-aminoacetic acid;2-amino-3-sulfanylpropanoic acid;2,5-diamino-5-oxopentanoic acid
CID 22595067

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid (CID 121295230) is (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid is NC(=O)CC[C@H](N)C(=O)CN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is VLFNVIPLMPILJV-WDSKDSINSA-N. The full InChI is InChI=1S/C9H17N3O4S/c10-5(1-2-8(11)14)7(13)3-12-6(4-17)9(15)16/h5-6,12,17H,1-4,10H2,(H2,11,14)(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3,6-diamino-2,6-dioxohexyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 121295230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).