(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid

C25H30N2O6 — CID 67332081

IUPAC(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCO
InChIInChI=1S/C25H30N2O6/c28-15-7-1-6-14-26-24(31)22(12-13-23(29)30)27-25(32)33-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21-22,28H,1,6-7,12-16H2,(H,26,31)(H,27,32)(H,29,30)/t22-/m0/s1
InChIKeyGRWCOMZKPHTOBT-QFIPXVFZSA-N
MW454.52 g/mol
LogP3.04
Rot. Bonds12

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid (PubChem CID 67332081) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
PubChem CID67332081
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCO
InChIInChI=1S/C25H30N2O6/c28-15-7-1-6-14-26-24(31)22(12-13-23(29)30)27-25(32)33-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21-22,28H,1,6-7,12-16H2,(H,26,31)(H,27,32)(H,29,30)/t22-/m0/s1
InChIKeyGRWCOMZKPHTOBT-QFIPXVFZSA-N
XLogP3.04
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid (CID 67332081) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCO.
What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid?
The InChIKey is GRWCOMZKPHTOBT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O6/c28-15-7-1-6-14-26-24(31)22(12-13-23(29)30)27-25(32)33-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-5,8-11,21-22,28H,1,6-7,12-16H2,(H,26,31)(H,27,32)(H,29,30)/t22-/m0/s1.
What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid?
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid has a molecular weight of 454.52 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 67332081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).