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

C29H31NO5 — CID 171316527

IUPAC(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C29H31NO5/c1-29(2,3)35-20-14-12-19(13-15-20)16-26(28(32)33)30-17-27(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26,30H,16-18H2,1-3H3,(H,32,33)/t26-/m0/s1
InChIKeyISQIFXMPCWWGRQ-SANMLTNESA-N
MW473.57 g/mol
LogP4.80
Rot. Bonds9

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

(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 171316527) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID171316527
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCC(C)(C)Oc1ccc(C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C29H31NO5/c1-29(2,3)35-20-14-12-19(13-15-20)16-26(28(32)33)30-17-27(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26,30H,16-18H2,1-3H3,(H,32,33)/t26-/m0/s1
InChIKeyISQIFXMPCWWGRQ-SANMLTNESA-N
XLogP4.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-phenylpropan-2-yloxy)phenyl]propanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 159923012
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;methyl 2-aminoheptanoate;methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91563151
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
CID 57237348
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 54296173
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
CID 175828792
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 171316527) is (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CC(C)(C)Oc1ccc(C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is ISQIFXMPCWWGRQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO5/c1-29(2,3)35-20-14-12-19(13-15-20)16-26(28(32)33)30-17-27(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26,30H,16-18H2,1-3H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 171316527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).