(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid

About (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid (PubChem CID 22881982) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
PubChem CID	22881982
Molecular Formula	C24H33N3O7
Molecular Weight	475.54 g/mol
Exact Mass	475.23
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
SMILES	C=CCOC1C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1
InChI	InChI=1S/C24H33N3O7/c1-5-10-34-18-12-20(24(32)33)27(13-18)23(31)21(14(2)3)26-22(30)19(25-15(4)28)11-16-6-8-17(29)9-7-16/h5-9,14,18-21,29H,1,10-13H2,2-4H3,(H,25,28)(H,26,30)(H,32,33)/t18?,19-,20-,21-/m0/s1
InChIKey	HFORWNUWEGHTHH-KTYMLHDXSA-N
XLogP	0.84
TPSA	145.27 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid (CID 22881982) is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid is C=CCOC1C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?

The InChIKey is HFORWNUWEGHTHH-KTYMLHDXSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-5-10-34-18-12-20(24(32)33)27(13-18)23(31)21(14(2)3)26-22(30)19(25-15(4)28)11-16-6-8-17(29)9-7-16/h5-9,14,18-21,29H,1,10-13H2,2-4H3,(H,25,28)(H,26,30)(H,32,33)/t18?,19-,20-,21-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid has a molecular weight of 475.54 g/mol, XLogP of 0.84, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22881982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).