(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid

C29H30N2O5 — CID 11248754

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H30N2O5/c1-3-29(2,27(34)30-25(26(32)33)17-19-11-5-4-6-12-19)31-28(35)36-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,3,17-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t25-,29-/m0/s1
InChIKeyNMFDAHIBCWRPBR-SVEHJYQDSA-N
MW486.57 g/mol
LogP4.51
Rot. Bonds9

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11248754) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID11248754
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H30N2O5/c1-3-29(2,27(34)30-25(26(32)33)17-19-11-5-4-6-12-19)31-28(35)36-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,3,17-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t25-,29-/m0/s1
InChIKeyNMFDAHIBCWRPBR-SVEHJYQDSA-N
XLogP4.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101161019
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(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
CID 175564084
CID 175564084
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 11248754) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid is CC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is NMFDAHIBCWRPBR-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-3-29(2,27(34)30-25(26(32)33)17-19-11-5-4-6-12-19)31-28(35)36-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24/h4-16,24-25H,3,17-18H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t25-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).