(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide

C20H24ClN3O3 — CID 174842970

IUPAC(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)ccc1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H24ClN3O3/c21-15-8-10-18(25)17(13-15)24-19(26)11-9-16(22)20(27)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,16,25H,4,7,9,11-12,22H2,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyBQRSFQZTBMVXAO-INIZCTEOSA-N
MW389.88 g/mol
LogP2.84
Rot. Bonds9

About (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide

(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide (PubChem CID 174842970) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
PubChem CID174842970
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)ccc1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H24ClN3O3/c21-15-8-10-18(25)17(13-15)24-19(26)11-9-16(22)20(27)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,16,25H,4,7,9,11-12,22H2,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyBQRSFQZTBMVXAO-INIZCTEOSA-N
XLogP2.84
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)butanamide
CID 56581213
3-[[(4S)-4-amino-5-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
CID 71542641
3-amino-N-(5-chloro-2-hydroxyphenyl)butanamide
CID 120872763
4-amino-5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890887
3-[(5S)-5-amino-2,6-dioxo-6-(3-phenylpropylamino)hexyl]-5-chloro-2-hydroxybenzenesulfonic acid
CID 157378185
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
CID 106161296
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
4-amino-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 70407060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide?
The IUPAC name of (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide (CID 174842970) is (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide.
What is the SMILES notation for (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide?
The canonical SMILES for (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide is N[C@@H](CCC(=O)Nc1cc(Cl)ccc1O)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide?
The InChIKey is BQRSFQZTBMVXAO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-15-8-10-18(25)17(13-15)24-19(26)11-9-16(22)20(27)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8,10,13,16,25H,4,7,9,11-12,22H2,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide?
(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide has a molecular weight of 389.88 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide is sourced from PubChem (CID 174842970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).