(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

C25H25N3O6 — CID 46898630

IUPAC(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C25H25N3O6/c1-15-12-28(24(32)27-23(15)31)13-16(10-22(29)30)11-26-25(33)34-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,26,33)(H,29,30)(H,27,31,32)/t16-/m1/s1
InChIKeyVLVODYYCLBSXSY-MRXNPFEDSA-N
MW463.49 g/mol
LogP2.47
Rot. Bonds8

About (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 46898630) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID46898630
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C25H25N3O6/c1-15-12-28(24(32)27-23(15)31)13-16(10-22(29)30)11-26-25(33)34-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,26,33)(H,29,30)(H,27,31,32)/t16-/m1/s1
InChIKeyVLVODYYCLBSXSY-MRXNPFEDSA-N
XLogP2.47
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid with MolForge

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Related Compounds

(3R)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
CID 101249158
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 101017481
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 155982377
2-[2-[[(2R)-6-amino-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]hexanoyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 102407666
methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10603113
2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]phenyl]methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 101177699
2-[[(2S,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylacetic acid
CID 102390121
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]butanoic acid
CID 46898631
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 46898630) is (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is Cc1cn(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is VLVODYYCLBSXSY-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-15-12-28(24(32)27-23(15)31)13-16(10-22(29)30)11-26-25(33)34-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12,16,21H,10-11,13-14H2,1H3,(H,26,33)(H,29,30)(H,27,31,32)/t16-/m1/s1.
What are the key properties of (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
(3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 463.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 46898630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).