2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid

C31H34N2O6 — CID 175108731

IUPAC2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H34N2O6/c1-3-20(2)28(29(34)32-19-39-27(30(35)36)17-21-11-5-4-6-12-21)33-31(37)38-18-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26/h4-16,20,26-28H,3,17-19H2,1-2H3,(H,32,34)(H,33,37)(H,35,36)/t20-,27?,28-/m0/s1
InChIKeyKUOFGLQNOLDEFI-FKIKWWETSA-N
MW530.62 g/mol
LogP4.73
Rot. Bonds12

About 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid

2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid (PubChem CID 175108731) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
PubChem CID175108731
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H34N2O6/c1-3-20(2)28(29(34)32-19-39-27(30(35)36)17-21-11-5-4-6-12-21)33-31(37)38-18-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26/h4-16,20,26-28H,3,17-19H2,1-2H3,(H,32,34)(H,33,37)(H,35,36)/t20-,27?,28-/m0/s1
InChIKeyKUOFGLQNOLDEFI-FKIKWWETSA-N
XLogP4.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]-3-phenylpropanoic acid
CID 122686223
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 68794126
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid (CID 175108731) is 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid?
The InChIKey is KUOFGLQNOLDEFI-FKIKWWETSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-3-20(2)28(29(34)32-19-39-27(30(35)36)17-21-11-5-4-6-12-21)33-31(37)38-18-26-24-15-9-7-13-22(24)23-14-8-10-16-25(23)26/h4-16,20,26-28H,3,17-19H2,1-2H3,(H,32,34)(H,33,37)(H,35,36)/t20-,27?,28-/m0/s1.
What are the key properties of 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid?
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid has a molecular weight of 530.62 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 175108731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).