2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid

C26H26N4O5 — CID 178191517

IUPAC2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
SMILESCn1nccc1C(NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H26N4O5/c1-30-22(10-11-28-30)23(25(32)33)29-24(31)20-12-15(20)13-27-26(34)35-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-11,15,20-21,23H,12-14H2,1H3,(H,27,34)(H,29,31)(H,32,33)/t15-,20-,23?/m0/s1
InChIKeyPGGPCJGVLQREMT-AKMNPWPOSA-N
MW474.52 g/mol
LogP2.84
Rot. Bonds8

About 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid (PubChem CID 178191517) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
PubChem CID178191517
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
SMILESCn1nccc1C(NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H26N4O5/c1-30-22(10-11-28-30)23(25(32)33)29-24(31)20-12-15(20)13-27-26(34)35-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-11,15,20-21,23H,12-14H2,1H3,(H,27,34)(H,29,31)(H,32,33)/t15-,20-,23?/m0/s1
InChIKeyPGGPCJGVLQREMT-AKMNPWPOSA-N
XLogP2.84
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 178198967
(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid
CID 178195621
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 178195999
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 178195420
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-5-methoxypentanoic acid
CID 178195673
3-cyclopentyl-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178195796
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178191454
3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 178198835
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 178192505
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
2-cyclopropyl-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178191789

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid (CID 178191517) is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid is Cn1nccc1C(NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid?
The InChIKey is PGGPCJGVLQREMT-AKMNPWPOSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-30-22(10-11-28-30)23(25(32)33)29-24(31)20-12-15(20)13-27-26(34)35-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-11,15,20-21,23H,12-14H2,1H3,(H,27,34)(H,29,31)(H,32,33)/t15-,20-,23?/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid?
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid has a molecular weight of 474.52 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 178191517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).