(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C13H17N5O5S — CID 164811236

IUPAC(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESC[C@@H](N)C(=O)N[C@]1(C(=O)O)C[C@H](Sc2ncn[nH]2)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIInChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m1/s1
InChIKeyBBGHHIUQOKQCBW-FGKXDLMWSA-N
MW355.38 g/mol
LogP-1.10
Rot. Bonds6

About (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 164811236) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID164811236
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESC[C@@H](N)C(=O)N[C@]1(C(=O)O)C[C@H](Sc2ncn[nH]2)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIInChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m1/s1
InChIKeyBBGHHIUQOKQCBW-FGKXDLMWSA-N
XLogP-1.10
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 164811236) is (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is C[C@@H](N)C(=O)N[C@]1(C(=O)O)C[C@H](Sc2ncn[nH]2)[C@@H]2[C@@H](C(=O)O)[C@@H]21.
What is the InChIKey of (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is BBGHHIUQOKQCBW-FGKXDLMWSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m1/s1.
What are the key properties of (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 355.38 g/mol, XLogP of -1.10, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 164811236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).