(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid

C22H29N3O6S — CID 90685363

IUPAC(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNCCCC(=O)[C@@H](S)CCn1c(O)ccc1O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H29N3O6S/c26-17(18(32)10-12-25-20(28)8-9-21(25)29)7-4-11-23-14-19(27)24-16(22(30)31)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,16,18,23,28-29,32H,4,7,10-14H2,(H,24,27)(H,30,31)/t16-,18-/m0/s1
InChIKeyLQPLKPKVXRASMU-WMZOPIPTSA-N
MW463.56 g/mol
LogP1.34
Rot. Bonds14

About (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 90685363) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID90685363
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(CNCCCC(=O)[C@@H](S)CCn1c(O)ccc1O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H29N3O6S/c26-17(18(32)10-12-25-20(28)8-9-21(25)29)7-4-11-23-14-19(27)24-16(22(30)31)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,16,18,23,28-29,32H,4,7,10-14H2,(H,24,27)(H,30,31)/t16-,18-/m0/s1
InChIKeyLQPLKPKVXRASMU-WMZOPIPTSA-N
XLogP1.34
TPSA140.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
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CID 86010429
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
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CID 11024167
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CID 119366534
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 90685363) is (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid is O=C(CNCCCC(=O)[C@@H](S)CCn1c(O)ccc1O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is LQPLKPKVXRASMU-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H29N3O6S/c26-17(18(32)10-12-25-20(28)8-9-21(25)29)7-4-11-23-14-19(27)24-16(22(30)31)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,16,18,23,28-29,32H,4,7,10-14H2,(H,24,27)(H,30,31)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 463.56 g/mol, XLogP of 1.34, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90685363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).