(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid

C26H26N2O5S — CID 134715297

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5S/c29-24(17-12-14-34-16-17)27-13-6-5-11-23(25(30)31)28-26(32)33-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,12,14,16,22-23H,5-6,11,13,15H2,(H,27,29)(H,28,32)(H,30,31)/t23-/m0/s1
InChIKeyYMZTZJGGGBZILV-QHCPKHFHSA-N
MW478.57 g/mol
LogP4.64
Rot. Bonds10

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid (PubChem CID 134715297) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid
PubChem CID134715297
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5S/c29-24(17-12-14-34-16-17)27-13-6-5-11-23(25(30)31)28-26(32)33-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,12,14,16,22-23H,5-6,11,13,15H2,(H,27,29)(H,28,32)(H,30,31)/t23-/m0/s1
InChIKeyYMZTZJGGGBZILV-QHCPKHFHSA-N
XLogP4.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
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
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
CID 74223024
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(propan-2-ylamino)hexanoic acid;hydrochloride
CID 122173776
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid (CID 134715297) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid is O=C(N[C@@H](CCCCNC(=O)c1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid?
The InChIKey is YMZTZJGGGBZILV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O5S/c29-24(17-12-14-34-16-17)27-13-6-5-11-23(25(30)31)28-26(32)33-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-4,7-10,12,14,16,22-23H,5-6,11,13,15H2,(H,27,29)(H,28,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid has a molecular weight of 478.57 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid is sourced from PubChem (CID 134715297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).