(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid

C28H35N5O5 — CID 129046965

IUPAC(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid
SMILESCC(C)(C)OC[C@@H](CN[C@@H](Cc1cn(N)cn1)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35N5O5/c1-28(2,3)38-15-19(13-30-25(26(34)35)12-18-14-33(29)17-31-18)32-27(36)37-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14,17,19,24-25,30H,12-13,15-16,29H2,1-3H3,(H,32,36)(H,34,35)/t19-,25+/m1/s1
InChIKeyJZGZYZPQRZIBOL-CLOONOSVSA-N
MW521.62 g/mol
LogP2.90
Rot. Bonds11

About (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid

(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid (PubChem CID 129046965) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid
PubChem CID129046965
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid
SMILESCC(C)(C)OC[C@@H](CN[C@@H](Cc1cn(N)cn1)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35N5O5/c1-28(2,3)38-15-19(13-30-25(26(34)35)12-18-14-33(29)17-31-18)32-27(36)37-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14,17,19,24-25,30H,12-13,15-16,29H2,1-3H3,(H,32,36)(H,34,35)/t19-,25+/m1/s1
InChIKeyJZGZYZPQRZIBOL-CLOONOSVSA-N
XLogP2.90
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypropanoic acid
CID 71482939
3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 75627314
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxy]hexanoic acid
CID 124522591
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16663514
3-(3-tert-butyl-1,2,4-triazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165497144
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid (CID 129046965) is (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid is CC(C)(C)OC[C@@H](CN[C@@H](Cc1cn(N)cn1)C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid?
The InChIKey is JZGZYZPQRZIBOL-CLOONOSVSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-28(2,3)38-15-19(13-30-25(26(34)35)12-18-14-33(29)17-31-18)32-27(36)37-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-11,14,17,19,24-25,30H,12-13,15-16,29H2,1-3H3,(H,32,36)(H,34,35)/t19-,25+/m1/s1.
What are the key properties of (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid?
(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid is sourced from PubChem (CID 129046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).