4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid

C34H38N2O5 — CID 90857674

IUPAC4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
SMILESCC(=O)[C@H](CCN(CCCC(=O)O)C1CCCc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H38N2O5/c1-23(37)31(19-21-36(20-9-18-33(38)39)32-17-8-11-24-10-2-3-12-25(24)32)35-34(40)41-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30/h2-7,10,12-16,30-32H,8-9,11,17-22H2,1H3,(H,35,40)(H,38,39)/t31-,32?/m0/s1
InChIKeyBWXPQRCQDZMSNK-CYZZXXEPSA-N
MW554.69 g/mol
LogP6.12
Rot. Bonds12

About 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid

4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid (PubChem CID 90857674) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
PubChem CID90857674
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
SMILESCC(=O)[C@H](CCN(CCCC(=O)O)C1CCCc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H38N2O5/c1-23(37)31(19-21-36(20-9-18-33(38)39)32-17-8-11-24-10-2-3-12-25(24)32)35-34(40)41-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30/h2-7,10,12-16,30-32H,8-9,11,17-22H2,1H3,(H,35,40)(H,38,39)/t31-,32?/m0/s1
InChIKeyBWXPQRCQDZMSNK-CYZZXXEPSA-N
XLogP6.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[6-(2,6-dioxoheptan-3-ylamino)-2,6-dioxohexan-3-yl]carbamate
CID 165091322
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,5S)-5-hydroxy-2-methylpiperidin-1-yl]-5-oxopentanoic acid
CID 178196111
(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
9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate
CID 157108550
4-[[(3S)-3-(4-bromo-N-carbamoylanilino)-4-oxo-4-(propan-2-ylamino)butyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid
CID 20771328
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390
5-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 165476001

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?
The IUPAC name of 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid (CID 90857674) is 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid.
What is the SMILES notation for 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?
The canonical SMILES for 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid is CC(=O)[C@H](CCN(CCCC(=O)O)C1CCCc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?
The InChIKey is BWXPQRCQDZMSNK-CYZZXXEPSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-23(37)31(19-21-36(20-9-18-33(38)39)32-17-8-11-24-10-2-3-12-25(24)32)35-34(40)41-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30/h2-7,10,12-16,30-32H,8-9,11,17-22H2,1H3,(H,35,40)(H,38,39)/t31-,32?/m0/s1.
What are the key properties of 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid?
4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid has a molecular weight of 554.69 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentyl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoic acid is sourced from PubChem (CID 90857674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).