(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid

C26H29N3O6 — CID 172641445

IUPAC(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H29N3O6/c1-16(24(31)29-14-6-11-22(29)25(32)33)28-23(30)12-13-27-26(34)35-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,16,21-22H,6,11-15H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t16-,22-/m0/s1
InChIKeyIXWHASPVHIPUIJ-AOMKIAJQSA-N
MW479.53 g/mol
LogP2.50
Rot. Bonds8

About (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 172641445) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID172641445
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H29N3O6/c1-16(24(31)29-14-6-11-22(29)25(32)33)28-23(30)12-13-27-26(34)35-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,16,21-22H,6,11-15H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t16-,22-/m0/s1
InChIKeyIXWHASPVHIPUIJ-AOMKIAJQSA-N
XLogP2.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165460791
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71662106
(2R)-1-[2-(cyclopropylmethyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 165499037
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 172641445) is (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IXWHASPVHIPUIJ-AOMKIAJQSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-16(24(31)29-14-6-11-22(29)25(32)33)28-23(30)12-13-27-26(34)35-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,16,21-22H,6,11-15H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t16-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172641445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).