(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid

C24H33ClN4O8 — CID 124931077

About (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid

(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid (PubChem CID 124931077) has the molecular formula C24H33ClN4O8 and a molecular weight of 541.00 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
• PubChem CID: 124931077
• Molecular Formula: C24H33ClN4O8
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.20
• IUPAC Name: (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid
• SMILES: CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)CCl)C(C)C
• InChI: InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21+/m1/s1
• InChIKey: UOUBHJRCKHLGFB-QFDFAYKQSA-N
• XLogP: -0.15
• TPSA: 191.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid (CID 124931077) is (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid is CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)CCl)C(C)C.

What is the InChIKey of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid?

The InChIKey is UOUBHJRCKHLGFB-QFDFAYKQSA-N. The full InChI is InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21+/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid?

(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid has a molecular weight of 541.00 g/mol, XLogP of -0.15, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-chloro-4-oxopentanoic acid is sourced from PubChem (CID 124931077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).