(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid

C28H34N2O5 — CID 178193261

IUPAC(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CNC(=O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(C)C)C(=O)O
InChIInChI=1S/C28H34N2O5/c1-18(2)14-20(15-26(31)29-13-12-19(3)27(32)33)16-30-28(34)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-12,18,20,25H,13-17H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)/b19-12+/t20-/m0/s1
InChIKeyCKWFYJMPQKMKQH-RQRMZWKBSA-N
MW478.59 g/mol
LogP4.72
Rot. Bonds11

About (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid

(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid (PubChem CID 178193261) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid
PubChem CID178193261
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CNC(=O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(C)C)C(=O)O
InChIInChI=1S/C28H34N2O5/c1-18(2)14-20(15-26(31)29-13-12-19(3)27(32)33)16-30-28(34)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-12,18,20,25H,13-17H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)/b19-12+/t20-/m0/s1
InChIKeyCKWFYJMPQKMKQH-RQRMZWKBSA-N
XLogP4.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195744
(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
CID 165498297
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
9H-fluoren-9-ylmethyl N-[(2S,5R)-2-amino-5-carbamoyl-7-methyl-3-oxooctyl]carbamate
CID 159979208
(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid
CID 178191375
tert-butyl (2S)-2-[(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]oxy-4-methylpentanoate
CID 11179458
4-[[3-cyclopropyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]but-2-ynoic acid
CID 165447161
9H-fluoren-9-ylmethyl N-(2-methylpropylamino)carbamate
CID 71291392
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid (CID 178193261) is (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid is C/C(=C\CNC(=O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(C)C)C(=O)O.
What is the InChIKey of (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid?
The InChIKey is CKWFYJMPQKMKQH-RQRMZWKBSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-18(2)14-20(15-26(31)29-13-12-19(3)27(32)33)16-30-28(34)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-12,18,20,25H,13-17H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)/b19-12+/t20-/m0/s1.
What are the key properties of (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid?
(E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 178193261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).