(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid

C26H32N2O5 — CID 165498296

IUPAC(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)CCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5/c1-18(16-25(30)31)28-24(29)14-4-2-3-9-15-27-26(32)33-17-23-21-12-7-5-10-19(21)20-11-6-8-13-22(20)23/h5-8,10-13,18,23H,2-4,9,14-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t18-/m1/s1
InChIKeyGUQJPEWJCWAKSC-GOSISDBHSA-N
MW452.55 g/mol
LogP4.45
Rot. Bonds12

About (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid

(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid (PubChem CID 165498296) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
PubChem CID165498296
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)CCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5/c1-18(16-25(30)31)28-24(29)14-4-2-3-9-15-27-26(32)33-17-23-21-12-7-5-10-19(21)20-11-6-8-13-22(20)23/h5-8,10-13,18,23H,2-4,9,14-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t18-/m1/s1
InChIKeyGUQJPEWJCWAKSC-GOSISDBHSA-N
XLogP4.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[6-[[(2S,3S)-1,3-dihydroxybutan-2-yl]amino]-6-oxohexyl]carbamate
CID 21053930
deuterioethyne;6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;9H-fluoren-9-ylmethyl N-[6-[6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexan-2-ylamino]-6-oxohexyl]carbamate;hexane-1,5-diamine
CID 91269884
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
(2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(pentadecanoylamino)butanoic acid
CID 169217785
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
(3R)-3-[[(E)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbut-2-enoyl]amino]butanoic acid
CID 165498297
(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid
CID 165476504
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid?
The IUPAC name of (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid (CID 165498296) is (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid.
What is the SMILES notation for (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid?
The canonical SMILES for (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid is C[C@H](CC(=O)O)NC(=O)CCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid?
The InChIKey is GUQJPEWJCWAKSC-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18(16-25(30)31)28-24(29)14-4-2-3-9-15-27-26(32)33-17-23-21-12-7-5-10-19(21)20-11-6-8-13-22(20)23/h5-8,10-13,18,23H,2-4,9,14-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid?
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid has a molecular weight of 452.55 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid is sourced from PubChem (CID 165498296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).