3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid

C27H26N2O5 — CID 165447312

IUPAC3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O5/c30-25(31)14-15-28-26(32)24(16-18-8-2-1-3-9-18)29-27(33)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t24-/m1/s1
InChIKeySUOOPUWHYREAIT-XMMPIXPASA-N
MW458.51 g/mol
LogP3.73
Rot. Bonds9

About 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid

3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 165447312) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID165447312
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O5/c30-25(31)14-15-28-26(32)24(16-18-8-2-1-3-9-18)29-27(33)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t24-/m1/s1
InChIKeySUOOPUWHYREAIT-XMMPIXPASA-N
XLogP3.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
CID 175534304
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
9H-fluoren-9-ylmethyl N-[(2S)-1-[[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-1-hydroxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10653164
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
6-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 10974792
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid (CID 165447312) is 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is SUOOPUWHYREAIT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N2O5/c30-25(31)14-15-28-26(32)24(16-18-8-2-1-3-9-18)29-27(33)34-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t24-/m1/s1.
What are the key properties of 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid?
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 165447312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).