(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid

C22H20N2O4 — CID 164517313

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O4/c25-21(26)20(12-14-6-5-11-23-14)24-22(27)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20,23H,12-13H2,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyDGKRTFFSECGNCF-FQEVSTJZSA-N
MW376.41 g/mol
LogP3.55
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid (PubChem CID 164517313) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid
PubChem CID164517313
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O4/c25-21(26)20(12-14-6-5-11-23-14)24-22(27)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20,23H,12-13H2,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyDGKRTFFSECGNCF-FQEVSTJZSA-N
XLogP3.55
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoyl]amino]-2-methylbut-2-enoic acid
CID 178191375
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
CID 175564084
CID 175564084
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-6-yl)propanoic acid
CID 103694695
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid (CID 164517313) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid is O=C(N[C@@H](Cc1ccc[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid?
The InChIKey is DGKRTFFSECGNCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21(26)20(12-14-6-5-11-23-14)24-22(27)28-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20,23H,12-13H2,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 164517313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).