(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid

C15H18Cl2N2O5 — CID 70160149

IUPAC(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O5/c1-8(18-9-3-4-10(16)11(17)7-9)14(22)19-12(15(23)24-2)5-6-13(20)21/h3-4,7-8,12,18H,5-6H2,1-2H3,(H,19,22)(H,20,21)/t8-,12+/m1/s1
InChIKeyHXVGOUSIIGQPLU-PELKAZGASA-N
MW377.22 g/mol
LogP2.32
Rot. Bonds8

About (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid

(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 70160149) has the molecular formula C15H18Cl2N2O5 and a molecular weight of 377.22 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID70160149
Molecular FormulaC15H18Cl2N2O5
Molecular Weight377.22 g/mol
Exact Mass376.06
IUPAC Name(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H18Cl2N2O5/c1-8(18-9-3-4-10(16)11(17)7-9)14(22)19-12(15(23)24-2)5-6-13(20)21/h3-4,7-8,12,18H,5-6H2,1-2H3,(H,19,22)(H,20,21)/t8-,12+/m1/s1
InChIKeyHXVGOUSIIGQPLU-PELKAZGASA-N
XLogP2.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
CID 67579943
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
CID 18380258
(2R)-2-(3,4-dichloroanilino)propanehydrazide
CID 946902
2-(3,4-dichloroanilino)-N-(1-hydroxyhexan-2-yl)propanamide
CID 18380247
(2R)-2-(3,4-dichloroanilino)propanoate
CID 7855671
5-(3,4-dichlorophenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349254
2-(3,4-dichloroanilino)-N-(methylcarbamoyl)propanamide
CID 43084686
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate
CID 70159557

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 70160149) is (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is HXVGOUSIIGQPLU-PELKAZGASA-N. The full InChI is InChI=1S/C15H18Cl2N2O5/c1-8(18-9-3-4-10(16)11(17)7-9)14(22)19-12(15(23)24-2)5-6-13(20)21/h3-4,7-8,12,18H,5-6H2,1-2H3,(H,19,22)(H,20,21)/t8-,12+/m1/s1.
What are the key properties of (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid?
(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 377.22 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 70160149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).