(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid

C9H12Cl2N4O4S — CID 160639323

IUPAC(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid
SMILESO=C(O)C(CSc1ncc(C[C@H](NCl)C(=O)O)[nH]1)NCl
InChIInChI=1S/C9H12Cl2N4O4S/c10-14-5(7(16)17)1-4-2-12-9(13-4)20-3-6(15-11)8(18)19/h2,5-6,14-15H,1,3H2,(H,12,13)(H,16,17)(H,18,19)/t5-,6?/m0/s1
InChIKeyRIYQWJUTYNSQNJ-ZBHICJROSA-N
MW343.19 g/mol
LogP0.44
Rot. Bonds9

About (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid

(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid (PubChem CID 160639323) has the molecular formula C9H12Cl2N4O4S and a molecular weight of 343.19 g/mol. Its IUPAC name is (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid
PubChem CID160639323
Molecular FormulaC9H12Cl2N4O4S
Molecular Weight343.19 g/mol
Exact Mass342.00
IUPAC Name(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid
SMILESO=C(O)C(CSc1ncc(C[C@H](NCl)C(=O)O)[nH]1)NCl
InChIInChI=1S/C9H12Cl2N4O4S/c10-14-5(7(16)17)1-4-2-12-9(13-4)20-3-6(15-11)8(18)19/h2,5-6,14-15H,1,3H2,(H,12,13)(H,16,17)(H,18,19)/t5-,6?/m0/s1
InChIKeyRIYQWJUTYNSQNJ-ZBHICJROSA-N
XLogP0.44
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 162305209
CID 162305209
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CID 154731275
2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
CID 173388857
2-[(2-hydroxyacetyl)amino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid
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CID 100726062
3-(5-ethyl-1H-imidazol-2-yl)-2-methylpropanoic acid
CID 116878868
3-(1H-imidazol-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107781988
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-propan-2-yl-1H-imidazol-5-yl)propanoic acid
CID 11687995
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11587430
3-(4-aminophenyl)-2-(chloroamino)propanoic acid
CID 174772301
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid?
The IUPAC name of (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid (CID 160639323) is (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid.
What is the SMILES notation for (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid?
The canonical SMILES for (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid is O=C(O)C(CSc1ncc(C[C@H](NCl)C(=O)O)[nH]1)NCl.
What is the InChIKey of (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid?
The InChIKey is RIYQWJUTYNSQNJ-ZBHICJROSA-N. The full InChI is InChI=1S/C9H12Cl2N4O4S/c10-14-5(7(16)17)1-4-2-12-9(13-4)20-3-6(15-11)8(18)19/h2,5-6,14-15H,1,3H2,(H,12,13)(H,16,17)(H,18,19)/t5-,6?/m0/s1.
What are the key properties of (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid?
(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid has a molecular weight of 343.19 g/mol, XLogP of 0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid is sourced from PubChem (CID 160639323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).