(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid

C21H25ClN2O5 — CID 70592948

IUPAC(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C21H25ClN2O5/c1-28-10-11-29-19-7-6-16(22)13-17(19)20(25)24-9-8-14-2-4-15(5-3-14)12-18(23)21(26)27/h2-7,13,18H,8-12,23H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyXHTVGHIDRGERAW-SFHVURJKSA-N
MW420.89 g/mol
LogP2.29
Rot. Bonds11

About (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 70592948) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid
PubChem CID70592948
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid
SMILESCOCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C21H25ClN2O5/c1-28-10-11-29-19-7-6-16(22)13-17(19)20(25)24-9-8-14-2-4-15(5-3-14)12-18(23)21(26)27/h2-7,13,18H,8-12,23H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyXHTVGHIDRGERAW-SFHVURJKSA-N
XLogP2.29
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
N-(3-aminopropyl)-5-chloro-2-(2-methoxyethoxy)benzamide;hydrochloride
CID 119405795
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenyl]acetic acid
CID 25269110
4-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]-3-methylbutanoic acid
CID 120689709
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
CID 25270477
4-[4-[2-[(5-chloro-2-propan-2-yloxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 58148767
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid (CID 70592948) is (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid is COCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is XHTVGHIDRGERAW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-28-10-11-29-19-7-6-16(22)13-17(19)20(25)24-9-8-14-2-4-15(5-3-14)12-18(23)21(26)27/h2-7,13,18H,8-12,23H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 420.89 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 70592948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).