(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C36H29N3O6 — CID 56924153

IUPAC(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H29N3O6/c40-34(41)33(17-22-18-37-21-38-22)39(35(42)44-19-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)36(43)45-20-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,18,21,31-33H,17,19-20H2,(H,37,38)(H,40,41)/t33-/m0/s1
InChIKeyAUDRZXKSWCSSEF-XIFFEERXSA-N
MW599.64 g/mol
LogP6.61
Rot. Bonds8

About (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 56924153) has the molecular formula C36H29N3O6 and a molecular weight of 599.64 g/mol. Its IUPAC name is (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID56924153
Molecular FormulaC36H29N3O6
Molecular Weight599.64 g/mol
Exact Mass599.21
IUPAC Name(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H29N3O6/c40-34(41)33(17-22-18-37-21-38-22)39(35(42)44-19-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)36(43)45-20-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,18,21,31-33H,17,19-20H2,(H,37,38)(H,40,41)/t33-/m0/s1
InChIKeyAUDRZXKSWCSSEF-XIFFEERXSA-N
XLogP6.61
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175302449
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846
3-(1H-imidazol-5-yl)-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 70585425
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 15408430
(2S)-6-amino-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 175733762
2-[9H-fluoren-9-ylmethoxycarbonyl(2-pyridin-4-ylethyl)amino]acetic acid
CID 171703087
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
CID 155695232
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 172529478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 56924153) is (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is AUDRZXKSWCSSEF-XIFFEERXSA-N. The full InChI is InChI=1S/C36H29N3O6/c40-34(41)33(17-22-18-37-21-38-22)39(35(42)44-19-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)36(43)45-20-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,18,21,31-33H,17,19-20H2,(H,37,38)(H,40,41)/t33-/m0/s1.
What are the key properties of (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 599.64 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 56924153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).