benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate

C27H25NO4 — CID 102217159

IUPACbenzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25NO4/c1-2-10-25(26(29)31-17-19-11-4-3-5-12-19)28-27(30)32-18-24-22-15-8-6-13-20(22)21-14-7-9-16-23(21)24/h2-9,11-16,24-25H,1,10,17-18H2,(H,28,30)/t25-/m1/s1
InChIKeyNTOCLTIRCOQHPW-RUZDIDTESA-N
MW427.50 g/mol
LogP5.21
Rot. Bonds8

About benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate

benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate (PubChem CID 102217159) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
PubChem CID102217159
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Namebenzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C27H25NO4/c1-2-10-25(26(29)31-17-19-11-4-3-5-12-19)28-27(30)32-18-24-22-15-8-6-13-20(22)21-14-7-9-16-23(21)24/h2-9,11-16,24-25H,1,10,17-18H2,(H,28,30)/t25-/m1/s1
InChIKeyNTOCLTIRCOQHPW-RUZDIDTESA-N
XLogP5.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoate
CID 162698810
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid
CID 165459983
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate (CID 102217159) is benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate is C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is NTOCLTIRCOQHPW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25NO4/c1-2-10-25(26(29)31-17-19-11-4-3-5-12-19)28-27(30)32-18-24-22-15-8-6-13-20(22)21-14-7-9-16-23(21)24/h2-9,11-16,24-25H,1,10,17-18H2,(H,28,30)/t25-/m1/s1.
What are the key properties of benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate?
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 427.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 102217159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).