(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid

C27H27N3O5 — CID 178191375

IUPAC(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CNC(=O)C(Cc1ccc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H27N3O5/c1-17(26(32)33)12-14-29-25(31)24(15-18-7-6-13-28-18)30-27(34)35-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,23-24,28H,14-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/b17-12+
InChIKeyNYKVHPIVILDCAT-SFQUDFHCSA-N
MW473.53 g/mol
LogP3.61
Rot. Bonds9

About (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid

(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid (PubChem CID 178191375) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid
PubChem CID178191375
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CNC(=O)C(Cc1ccc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H27N3O5/c1-17(26(32)33)12-14-29-25(31)24(15-18-7-6-13-28-18)30-27(34)35-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,23-24,28H,14-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/b17-12+
InChIKeyNYKVHPIVILDCAT-SFQUDFHCSA-N
XLogP3.61
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid
CID 164517313
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
CID 165498297
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid (CID 178191375) is (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid is C/C(=C\CNC(=O)C(Cc1ccc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid?
The InChIKey is NYKVHPIVILDCAT-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17(26(32)33)12-14-29-25(31)24(15-18-7-6-13-28-18)30-27(34)35-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-13,23-24,28H,14-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/b17-12+.
What are the key properties of (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid?
(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 178191375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).