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

C25H29N3O6 — CID 175835726

IUPAC2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O
InChIInChI=1S/C25H29N3O6/c1-3-15(2)23(24(32)26-13-22(30)31)28-21(29)12-27-25(33)34-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20,23H,3,12-14H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)(H,30,31)/t15-,23-/m0/s1
InChIKeyLUVOYWQBDWYOKI-WNSKOXEYSA-N
MW467.52 g/mol
LogP2.26
Rot. Bonds10

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

2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 175835726) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID175835726
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O
InChIInChI=1S/C25H29N3O6/c1-3-15(2)23(24(32)26-13-22(30)31)28-21(29)12-27-25(33)34-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20,23H,3,12-14H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)(H,30,31)/t15-,23-/m0/s1
InChIKeyLUVOYWQBDWYOKI-WNSKOXEYSA-N
XLogP2.26
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic 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
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 175939969
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 175835726) is 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is LUVOYWQBDWYOKI-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-3-15(2)23(24(32)26-13-22(30)31)28-21(29)12-27-25(33)34-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20,23H,3,12-14H2,1-2H3,(H,26,32)(H,27,33)(H,28,29)(H,30,31)/t15-,23-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 467.52 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 175835726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).