(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid

C24H26N2O5 — CID 165498297

IUPAC(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
SMILESC/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)CC(=O)O
InChIInChI=1S/C24H26N2O5/c1-15(23(29)26-16(2)13-22(27)28)11-12-25-24(30)31-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-11,16,21H,12-14H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b15-11+/t16-/m1/s1
InChIKeyCWWNDCNMHBCZEV-RBFDBLARSA-N
MW422.48 g/mol
LogP3.45
Rot. Bonds8

About (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid

(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid (PubChem CID 165498297) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
PubChem CID165498297
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
SMILESC/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)CC(=O)O
InChIInChI=1S/C24H26N2O5/c1-15(23(29)26-16(2)13-22(27)28)11-12-25-24(30)31-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-11,16,21H,12-14H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b15-11+/t16-/m1/s1
InChIKeyCWWNDCNMHBCZEV-RBFDBLARSA-N
XLogP3.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid
CID 178193261
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
(1R,5R,6S)-6-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178198863
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid (CID 165498297) is (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid is C/C(=C\CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)CC(=O)O.
What is the InChIKey of (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid?
The InChIKey is CWWNDCNMHBCZEV-RBFDBLARSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(23(29)26-16(2)13-22(27)28)11-12-25-24(30)31-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-11,16,21H,12-14H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/b15-11+/t16-/m1/s1.
What are the key properties of (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid?
(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid has a molecular weight of 422.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 165498297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).