3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid

C27H25IN2O5 — CID 165468837

IUPAC3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid
SMILESCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C27H25IN2O5/c1-2-7-23(25(31)29-24-14-16(26(32)33)12-13-22(24)28)30-27(34)35-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-14,21,23H,2,7,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyXYFWJGHHJCEFBH-QHCPKHFHSA-N
MW584.41 g/mol
LogP5.64
Rot. Bonds8

About 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid

3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid (PubChem CID 165468837) has the molecular formula C27H25IN2O5 and a molecular weight of 584.41 g/mol. Its IUPAC name is 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid
PubChem CID165468837
Molecular FormulaC27H25IN2O5
Molecular Weight584.41 g/mol
Exact Mass584.08
IUPAC Name3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid
SMILESCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)O)ccc1I
InChIInChI=1S/C27H25IN2O5/c1-2-7-23(25(31)29-24-14-16(26(32)33)12-13-22(24)28)30-27(34)35-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-14,21,23H,2,7,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyXYFWJGHHJCEFBH-QHCPKHFHSA-N
XLogP5.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.41
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
CID 165484954
methyl 4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-iodobenzoate
CID 11814288
9H-fluoren-9-ylmethyl N-[1-[[1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144789405
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
2-[(2R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetic acid
CID 165481439
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid?
The IUPAC name of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid (CID 165468837) is 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid?
The canonical SMILES for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid is CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc(C(=O)O)ccc1I.
What is the InChIKey of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid?
The InChIKey is XYFWJGHHJCEFBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25IN2O5/c1-2-7-23(25(31)29-24-14-16(26(32)33)12-13-22(24)28)30-27(34)35-15-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-14,21,23H,2,7,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1.
What are the key properties of 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid?
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid has a molecular weight of 584.41 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-iodobenzoic acid is sourced from PubChem (CID 165468837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).