2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid

C25H26N2O5 — CID 165459983

IUPAC2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid
SMILESC=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C25H26N2O5/c1-2-7-22(24(30)27(14-23(28)29)16-12-13-16)26-25(31)32-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,16,21-22H,1,7,12-15H2,(H,26,31)(H,28,29)
InChIKeyPJOOCNZLXDSZEV-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.55
Rot. Bonds9

About 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid

2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid (PubChem CID 165459983) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid
PubChem CID165459983
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid
SMILESC=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C1CC1
InChIInChI=1S/C25H26N2O5/c1-2-7-22(24(30)27(14-23(28)29)16-12-13-16)26-25(31)32-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,16,21-22H,1,7,12-15H2,(H,26,31)(H,28,29)
InChIKeyPJOOCNZLXDSZEV-UHFFFAOYSA-N
XLogP3.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178198526
4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 165485059
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid (CID 165459983) is 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid is C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid?
The InChIKey is PJOOCNZLXDSZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-2-7-22(24(30)27(14-23(28)29)16-12-13-16)26-25(31)32-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,16,21-22H,1,7,12-15H2,(H,26,31)(H,28,29).
What are the key properties of 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid?
2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]amino]acetic acid is sourced from PubChem (CID 165459983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).