2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid

C28H35N3O5 — CID 139720894

IUPAC2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCNCC(CNC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H35N3O5/c1-2-3-14-29-16-19(27(33)34)17-30-26(32)25-13-8-15-31(25)28(35)36-18-24-22-11-6-4-9-20(22)21-10-5-7-12-23(21)24/h4-7,9-12,19,24-25,29H,2-3,8,13-18H2,1H3,(H,30,32)(H,33,34)/t19?,25-/m0/s1
InChIKeyYLGOZIQQGCWFNF-BIAFCPFJSA-N
MW493.60 g/mol
LogP3.61
Rot. Bonds11

About 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid

2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 139720894) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID139720894
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCNCC(CNC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H35N3O5/c1-2-3-14-29-16-19(27(33)34)17-30-26(32)25-13-8-15-31(25)28(35)36-18-24-22-11-6-4-9-20(22)21-10-5-7-12-23(21)24/h4-7,9-12,19,24-25,29H,2-3,8,13-18H2,1H3,(H,30,32)(H,33,34)/t19?,25-/m0/s1
InChIKeyYLGOZIQQGCWFNF-BIAFCPFJSA-N
XLogP3.61
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
ethane;2-[[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90762068
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
CID 174237370
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 178192505
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
9H-fluoren-9-ylmethyl (2S)-2-(2,2,2-triphenylacetyl)pyrrolidine-1-carboxylate
CID 175704806
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175889339

Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (CID 139720894) is 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is CCCCNCC(CNC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is YLGOZIQQGCWFNF-BIAFCPFJSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-2-3-14-29-16-19(27(33)34)17-30-26(32)25-13-8-15-31(25)28(35)36-18-24-22-11-6-4-9-20(22)21-10-5-7-12-23(21)24/h4-7,9-12,19,24-25,29H,2-3,8,13-18H2,1H3,(H,30,32)(H,33,34)/t19?,25-/m0/s1.
What are the key properties of 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 493.60 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)-3-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139720894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).