(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid

C34H48N2O5 — CID 169217785

IUPAC(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C34H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-32(37)36-31(33(38)39)23-24-35-34(40)41-25-30-28-20-16-14-18-26(28)27-19-15-17-21-29(27)30/h14-21,30-31H,2-13,22-25H2,1H3,(H,35,40)(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyKEVLLJOGJQEXBS-HKBQPEDESA-N
MW564.77 g/mol
LogP7.58
Rot. Bonds20

About (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid

(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid (PubChem CID 169217785) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
PubChem CID169217785
Molecular FormulaC34H48N2O5
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC Name(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C34H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-32(37)36-31(33(38)39)23-24-35-34(40)41-25-30-28-20-16-14-18-26(28)27-19-15-17-21-29(27)30/h14-21,30-31H,2-13,22-25H2,1H3,(H,35,40)(H,36,37)(H,38,39)/t31-/m0/s1
InChIKeyKEVLLJOGJQEXBS-HKBQPEDESA-N
XLogP7.58
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
2-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methylhexanoyl]amino]butanoic acid
CID 165480760
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid?
The IUPAC name of (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid (CID 169217785) is (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid is CCCCCCCCCCCCCCC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid?
The InChIKey is KEVLLJOGJQEXBS-HKBQPEDESA-N. The full InChI is InChI=1S/C34H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-32(37)36-31(33(38)39)23-24-35-34(40)41-25-30-28-20-16-14-18-26(28)27-19-15-17-21-29(27)30/h14-21,30-31H,2-13,22-25H2,1H3,(H,35,40)(H,36,37)(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid?
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid has a molecular weight of 564.77 g/mol, XLogP of 7.58, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid is sourced from PubChem (CID 169217785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).