(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

C20H21NO5 — CID 155588186

IUPAC(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2c(c1)CCCO2)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-19(23)17(21-20(24)26-13-14-5-2-1-3-6-14)12-15-8-9-18-16(11-15)7-4-10-25-18/h1-3,5-6,8-9,11,17H,4,7,10,12-13H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyLJIYQPVXVDOKQT-KRWDZBQOSA-N
MW355.39 g/mol
LogP2.93
Rot. Bonds6

About (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 155588186) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID155588186
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2c(c1)CCCO2)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-19(23)17(21-20(24)26-13-14-5-2-1-3-6-14)12-15-8-9-18-16(11-15)7-4-10-25-18/h1-3,5-6,8-9,11,17H,4,7,10,12-13H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyLJIYQPVXVDOKQT-KRWDZBQOSA-N
XLogP2.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682
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
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
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
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 155588186) is (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc2c(c1)CCCO2)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is LJIYQPVXVDOKQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO5/c22-19(23)17(21-20(24)26-13-14-5-2-1-3-6-14)12-15-8-9-18-16(11-15)7-4-10-25-18/h1-3,5-6,8-9,11,17H,4,7,10,12-13H2,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 155588186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).