(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid

C15H23N3O5 — CID 14457220

IUPAC(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIInChI=1S/C15H23N3O5/c16-13(15(22)23)5-6-14(21)17-11-1-3-12(4-2-11)18(7-9-19)8-10-20/h1-4,13,19-20H,5-10,16H2,(H,17,21)(H,22,23)/t13-/m0/s1
InChIKeyYFZLMRCPRXFOME-ZDUSSCGKSA-N
MW325.37 g/mol
LogP-0.39
Rot. Bonds10

About (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid (PubChem CID 14457220) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
PubChem CID14457220
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIInChI=1S/C15H23N3O5/c16-13(15(22)23)5-6-14(21)17-11-1-3-12(4-2-11)18(7-9-19)8-10-20/h1-4,13,19-20H,5-10,16H2,(H,17,21)(H,22,23)/t13-/m0/s1
InChIKeyYFZLMRCPRXFOME-ZDUSSCGKSA-N
XLogP-0.39
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-hydroxybutanamide
CID 79204146
2-[4-[ethyl(2-hydroxyethyl)amino]anilino]propanoic acid
CID 66174751
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
CID 168520060
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(carboxymethyl)-N-(2-hydroxyethyl)anilino]ethylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 100998757
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
CID 45275687
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
(2S)-2-amino-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]hexanamide
CID 107144336
2-amino-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]hexanamide
CID 60945538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid (CID 14457220) is (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1ccc(N(CCO)CCO)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid?
The InChIKey is YFZLMRCPRXFOME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O5/c16-13(15(22)23)5-6-14(21)17-11-1-3-12(4-2-11)18(7-9-19)8-10-20/h1-4,13,19-20H,5-10,16H2,(H,17,21)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid has a molecular weight of 325.37 g/mol, XLogP of -0.39, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 14457220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).