(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid

C28H29NO5 — CID 57237348

IUPAC(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@](N)(C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H29NO5/c1-27(2,3)34-19-14-12-18(13-15-19)16-28(29,25(30)31)26(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24H,16-17,29H2,1-3H3,(H,30,31)/t28-/m0/s1
InChIKeyDQDIZXJYKBEYQE-NDEPHWFRSA-N
MW459.54 g/mol
LogP4.54
Rot. Bonds7

About (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid

(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid (PubChem CID 57237348) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
PubChem CID57237348
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@](N)(C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C28H29NO5/c1-27(2,3)34-19-14-12-18(13-15-19)16-28(29,25(30)31)26(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24H,16-17,29H2,1-3H3,(H,30,31)/t28-/m0/s1
InChIKeyDQDIZXJYKBEYQE-NDEPHWFRSA-N
XLogP4.54
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 171316527
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 71435354
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
(2R)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]-3-oxopropanoic acid
CID 150434239
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
2-[[1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 24969540
(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 140635553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid (CID 57237348) is (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid is CC(C)(C)Oc1ccc(C[C@](N)(C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid?
The InChIKey is DQDIZXJYKBEYQE-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29NO5/c1-27(2,3)34-19-14-12-18(13-15-19)16-28(29,25(30)31)26(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24H,16-17,29H2,1-3H3,(H,30,31)/t28-/m0/s1.
What are the key properties of (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid?
(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid has a molecular weight of 459.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 57237348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).