(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid

C21H24Cl2N2O5 — CID 58647158

IUPAC(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
SMILESCNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c1Cl
InChIInChI=1S/C21H24Cl2N2O5/c1-24-9-5-6-10-30-19-15(22)12-14(18(26)17(19)23)20(27)25-16(21(28)29)11-13-7-3-2-4-8-13/h2-4,7-8,12,16,24,26H,5-6,9-11H2,1H3,(H,25,27)(H,28,29)/t16-/m0/s1
InChIKeyZZEKJLQKKCKMAA-INIZCTEOSA-N
MW455.34 g/mol
LogP3.50
Rot. Bonds11

About (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 58647158) has the molecular formula C21H24Cl2N2O5 and a molecular weight of 455.34 g/mol. Its IUPAC name is (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID58647158
Molecular FormulaC21H24Cl2N2O5
Molecular Weight455.34 g/mol
Exact Mass454.11
IUPAC Name(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
SMILESCNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c1Cl
InChIInChI=1S/C21H24Cl2N2O5/c1-24-9-5-6-10-30-19-15(22)12-14(18(26)17(19)23)20(27)25-16(21(28)29)11-13-7-3-2-4-8-13/h2-4,7-8,12,16,24,26H,5-6,9-11H2,1H3,(H,25,27)(H,28,29)/t16-/m0/s1
InChIKeyZZEKJLQKKCKMAA-INIZCTEOSA-N
XLogP3.50
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914
[2,4-dichloro-3-[4-(methylamino)butoxy]-6-[[(2R)-1-phenylpropan-2-yl]carbamoyl]phenyl] acetate
CID 59932494
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
methyl 2-[[3,5-dichloro-4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094880
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid (CID 58647158) is (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid is CNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c1Cl.
What is the InChIKey of (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZZEKJLQKKCKMAA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5/c1-24-9-5-6-10-30-19-15(22)12-14(18(26)17(19)23)20(27)25-16(21(28)29)11-13-7-3-2-4-8-13/h2-4,7-8,12,16,24,26H,5-6,9-11H2,1H3,(H,25,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 455.34 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 58647158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).