(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C12H17Cl2N3O6S — CID 6437359

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS/C(Cl)=C\Cl)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1
InChIKeyIXARYIJEQUJTIZ-KWRIXSAHSA-N
MW402.26 g/mol
LogP-0.13
Rot. Bonds11

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 6437359) has the molecular formula C12H17Cl2N3O6S and a molecular weight of 402.26 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID6437359
Molecular FormulaC12H17Cl2N3O6S
Molecular Weight402.26 g/mol
Exact Mass401.02
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS/C(Cl)=C\Cl)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1
InChIKeyIXARYIJEQUJTIZ-KWRIXSAHSA-N
XLogP-0.13
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 6437359) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CS/C(Cl)=C\Cl)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IXARYIJEQUJTIZ-KWRIXSAHSA-N. The full InChI is InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 402.26 g/mol, XLogP of -0.13, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-1,2-dichloroethenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 6437359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).