(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid

C26H30N2O7 — CID 175837350

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
SMILESCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C26H30N2O7/c1-2-3-12-21(24(31)27-22(25(32)33)13-14-23(29)30)28-26(34)35-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,2-3,12-15H2,1H3,(H,27,31)(H,28,34)(H,29,30)(H,32,33)/t21-,22-/m0/s1
InChIKeyPAVMHEMHYKRECX-VXKWHMMOSA-N
MW482.53 g/mol
LogP3.52
Rot. Bonds12

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid (PubChem CID 175837350) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
PubChem CID175837350
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
SMILESCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C26H30N2O7/c1-2-3-12-21(24(31)27-22(25(32)33)13-14-23(29)30)28-26(34)35-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,2-3,12-15H2,1H3,(H,27,31)(H,28,34)(H,29,30)(H,32,33)/t21-,22-/m0/s1
InChIKeyPAVMHEMHYKRECX-VXKWHMMOSA-N
XLogP3.52
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(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
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
(2S)-5-deuteriooxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 175932295
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid (CID 175837350) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid is CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid?
The InChIKey is PAVMHEMHYKRECX-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-2-3-12-21(24(31)27-22(25(32)33)13-14-23(29)30)28-26(34)35-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-22H,2-3,12-15H2,1H3,(H,27,31)(H,28,34)(H,29,30)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid has a molecular weight of 482.53 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175837350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).