2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid

C19H22ClNO3 — CID 139578405

IUPAC2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C[C@H](Cl)COCc1ccccc1
InChIInChI=1S/C19H22ClNO3/c20-18(15-24-14-17-9-5-2-6-10-17)12-21(13-19(22)23)11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,22,23)/t18-/m0/s1
InChIKeyHMVYTJLJBQQVBO-SFHVURJKSA-N
MW347.84 g/mol
LogP3.40
Rot. Bonds10

About 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid

2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid (PubChem CID 139578405) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
PubChem CID139578405
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C[C@H](Cl)COCc1ccccc1
InChIInChI=1S/C19H22ClNO3/c20-18(15-24-14-17-9-5-2-6-10-17)12-21(13-19(22)23)11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,22,23)/t18-/m0/s1
InChIKeyHMVYTJLJBQQVBO-SFHVURJKSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[carboxymethyl-[2-[carboxymethyl(3-phenylmethoxypropyl)amino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]-(3-phenylmethoxypropyl)amino]acetic acid
CID 86746667
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-bromo-3-phenylmethoxypropanoyl chloride
CID 154663472
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
2-[[(2S)-1-[benzyl-[(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropyl]amino]-3-hydroxypropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 101488655
N-benzyl-N-[2-[benzyl-(2-iodo-3-phenylmethoxypropanoyl)amino]ethyl]-2-iodo-3-phenylmethoxypropanamide
CID 18763766
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid (CID 139578405) is 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C[C@H](Cl)COCc1ccccc1.
What is the InChIKey of 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid?
The InChIKey is HMVYTJLJBQQVBO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-18(15-24-14-17-9-5-2-6-10-17)12-21(13-19(22)23)11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,22,23)/t18-/m0/s1.
What are the key properties of 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid?
2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid has a molecular weight of 347.84 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid is sourced from PubChem (CID 139578405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).