(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C21H24N2O6 — CID 70500330

IUPAC(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H24N2O6/c24-16-8-6-14(7-9-16)12-18(21(28)29)23-19(25)11-10-17(20(26)27)22-13-15-4-2-1-3-5-15/h1-9,17-18,22,24H,10-13H2,(H,23,25)(H,26,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyDMZCUXGIXVIXJZ-ROUUACIJSA-N
MW400.43 g/mol
LogP1.53
Rot. Bonds11

About (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 70500330) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID70500330
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESO=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H24N2O6/c24-16-8-6-14(7-9-16)12-18(21(28)29)23-19(25)11-10-17(20(26)27)22-13-15-4-2-1-3-5-15/h1-9,17-18,22,24H,10-13H2,(H,23,25)(H,26,27)(H,28,29)/t17-,18-/m0/s1
InChIKeyDMZCUXGIXVIXJZ-ROUUACIJSA-N
XLogP1.53
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 70500330) is (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is O=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is DMZCUXGIXVIXJZ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-16-8-6-14(7-9-16)12-18(21(28)29)23-19(25)11-10-17(20(26)27)22-13-15-4-2-1-3-5-15/h1-9,17-18,22,24H,10-13H2,(H,23,25)(H,26,27)(H,28,29)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 400.43 g/mol, XLogP of 1.53, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70500330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).