(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C18H20N2O5 — CID 68910907

IUPAC(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1N
InChIInChI=1S/C18H20N2O5/c1-24-16-8-7-13(9-14(16)19)10-15(17(21)22)20-18(23)25-11-12-5-3-2-4-6-12/h2-9,15H,10-11,19H2,1H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyBXLFMMQFJUCCEH-HNNXBMFYSA-N
MW344.37 g/mol
LogP2.20
Rot. Bonds7

About (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 68910907) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID68910907
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1N
InChIInChI=1S/C18H20N2O5/c1-24-16-8-7-13(9-14(16)19)10-15(17(21)22)20-18(23)25-11-12-5-3-2-4-6-12/h2-9,15H,10-11,19H2,1H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyBXLFMMQFJUCCEH-HNNXBMFYSA-N
XLogP2.20
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2S)-3-(3,4-dimethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]propanoic acid
CID 59336735
3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104985047
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 68910907) is (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1N.
What is the InChIKey of (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is BXLFMMQFJUCCEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-16-8-7-13(9-14(16)19)10-15(17(21)22)20-18(23)25-11-12-5-3-2-4-6-12/h2-9,15H,10-11,19H2,1H3,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 68910907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).