3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C14H19ClN4O7S — CID 89449897

IUPAC3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCCC(=O)NNC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H19ClN4O7S/c1-2-11(20)18-19-14(23)8(16)3-4-12(21)17-9-5-7(15)6-10(13(9)22)27(24,25)26/h5-6,8,22H,2-4,16H2,1H3,(H,17,21)(H,18,20)(H,19,23)(H,24,25,26)/t8-/m0/s1
InChIKeyKIFWTIIKGILIMV-QMMMGPOBSA-N
MW422.85 g/mol
LogP-0.10
Rot. Bonds7

About 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 89449897) has the molecular formula C14H19ClN4O7S and a molecular weight of 422.85 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID89449897
Molecular FormulaC14H19ClN4O7S
Molecular Weight422.85 g/mol
Exact Mass422.07
IUPAC Name3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCCC(=O)NNC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C14H19ClN4O7S/c1-2-11(20)18-19-14(23)8(16)3-4-12(21)17-9-5-7(15)6-10(13(9)22)27(24,25)26/h5-6,8,22H,2-4,16H2,1H3,(H,17,21)(H,18,20)(H,19,23)(H,24,25,26)/t8-/m0/s1
InChIKeyKIFWTIIKGILIMV-QMMMGPOBSA-N
XLogP-0.10
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.85
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid with MolForge

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Related Compounds

3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 71542641
(2S)-2-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoyloxy]butanoic acid
CID 121268828
3-[[(4S)-4-amino-4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]butanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89449869
3-[[(2S)-2-amino-4-cyanobutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 89346565
3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 157378185
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968
(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
CID 45275790
N-(3,5-dichloro-2-hydroxyphenyl)pentanamide
CID 103891119
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
CID 174842970
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 89449897) is 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is CCC(=O)NNC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is KIFWTIIKGILIMV-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H19ClN4O7S/c1-2-11(20)18-19-14(23)8(16)3-4-12(21)17-9-5-7(15)6-10(13(9)22)27(24,25)26/h5-6,8,22H,2-4,16H2,1H3,(H,17,21)(H,18,20)(H,19,23)(H,24,25,26)/t8-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 422.85 g/mol, XLogP of -0.10, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-oxo-5-(2-propanoylhydrazinyl)pentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89449897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).