(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid

C19H20N2O6 — CID 22838756

IUPAC(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
SMILESNCCC[C@@H](C(=O)O)N(C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C19H20N2O6/c20-11-1-2-16(19(26)27)21(17(24)12-3-7-14(22)8-4-12)18(25)13-5-9-15(23)10-6-13/h3-10,16,22-23H,1-2,11,20H2,(H,26,27)/t16-/m0/s1
InChIKeyPJGHITQCMBYEEX-INIZCTEOSA-N
MW372.38 g/mol
LogP1.57
Rot. Bonds7

About (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid

(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid (PubChem CID 22838756) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
PubChem CID22838756
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
SMILESNCCC[C@@H](C(=O)O)N(C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIInChI=1S/C19H20N2O6/c20-11-1-2-16(19(26)27)21(17(24)12-3-7-14(22)8-4-12)18(25)13-5-9-15(23)10-6-13/h3-10,16,22-23H,1-2,11,20H2,(H,26,27)/t16-/m0/s1
InChIKeyPJGHITQCMBYEEX-INIZCTEOSA-N
XLogP1.57
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
CID 22838755
6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082783
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
CID 91000641
(2S)-2-[bis(12-aminododecanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126507055
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
2-amino-2-(4-hydroxyphenyl)acetic acid;(2S)-2,5-diaminopentanoic acid
CID 161215657
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
2-(aminomethyl)-3-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 141155148
N-(3-aminopropyl)-N-cycloheptyl-4-hydroxybenzamide
CID 43136887
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid (CID 22838756) is (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid is NCCC[C@@H](C(=O)O)N(C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1.
What is the InChIKey of (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid?
The InChIKey is PJGHITQCMBYEEX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O6/c20-11-1-2-16(19(26)27)21(17(24)12-3-7-14(22)8-4-12)18(25)13-5-9-15(23)10-6-13/h3-10,16,22-23H,1-2,11,20H2,(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid?
(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid has a molecular weight of 372.38 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 22838756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).