3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid

C28H36N2O5 — CID 165456414

IUPAC3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)NCC(CC(=O)O)C(C)C
InChIInChI=1S/C28H36N2O5/c1-18(2)20(15-27(32)33)16-30-26(31)14-19(3)12-13-29-28(34)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,18-20,25H,12-17H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyNPTQTHQCKBFQHG-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.80
Rot. Bonds12

About 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid

3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 165456414) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid
PubChem CID165456414
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)NCC(CC(=O)O)C(C)C
InChIInChI=1S/C28H36N2O5/c1-18(2)20(15-27(32)33)16-30-26(31)14-19(3)12-13-29-28(34)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,18-20,25H,12-17H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyNPTQTHQCKBFQHG-UHFFFAOYSA-N
XLogP4.80
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-5-methylhexanoyl]amino]butanoic acid
CID 165480760
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
5-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178191768
4-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoylamino]-3-methylbutanoic acid
CID 165487817
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192151
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid (CID 165456414) is 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid is CC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)NCC(CC(=O)O)C(C)C.
What is the InChIKey of 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is NPTQTHQCKBFQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)20(15-27(32)33)16-30-26(31)14-19(3)12-13-29-28(34)35-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-11,18-20,25H,12-17H2,1-3H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid?
3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 165456414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).