CID 157487593

C10H17AsN3O6S — CID 157487593

IUPAC—
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[As]
InChIInChI=1S/C10H17N3O6S.As/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/t5-,6-;/m0./s1
InChIKeyBWWXJFBYZZJEEN-GEMLJDPKSA-N
MW382.25 g/mol
LogP-2.59
Rot. Bonds9

About CID 157487593

CID 157487593 (PubChem CID 157487593) has the molecular formula C10H17AsN3O6S and a molecular weight of 382.25 g/mol.

Molecular Properties

Compound NameCID 157487593
PubChem CID157487593
Molecular FormulaC10H17AsN3O6S
Molecular Weight382.25 g/mol
Exact Mass382.01
IUPAC Name—
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[As]
InChIInChI=1S/C10H17N3O6S.As/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/t5-,6-;/m0./s1
InChIKeyBWWXJFBYZZJEEN-GEMLJDPKSA-N
XLogP-2.59
TPSA158.82 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 158170006
CID 158170006
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
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2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
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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-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174868868
CID 174613055
CID 174613055
2-amino-3-(2-amino-2-carboxyethyl)sulfanylpropanoic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87148305

Frequently Asked Questions

What is the IUPAC name of CID 157487593?
The IUPAC name of CID 157487593 (CID 157487593) is not available.
What is the SMILES notation for CID 157487593?
The canonical SMILES for CID 157487593 is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.[As].
What is the InChIKey of CID 157487593?
The InChIKey is BWWXJFBYZZJEEN-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H17N3O6S.As/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/t5-,6-;/m0./s1.
What are the key properties of CID 157487593?
CID 157487593 has a molecular weight of 382.25 g/mol, XLogP of -2.59, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157487593 is sourced from PubChem (CID 157487593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).