4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid

C24H37N3O7 — CID 10005340

IUPAC4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)O
InChIInChI=1S/C24H37N3O7/c1-24(2,3)21(23(32)25-14-9-13-20(29)30)26-22(31)17(16-19(28)27-33)10-7-8-15-34-18-11-5-4-6-12-18/h4-6,11-12,17,21,33H,7-10,13-16H2,1-3H3,(H,25,32)(H,26,31)(H,27,28)(H,29,30)/t17-,21-/m1/s1
InChIKeyOWRYEBLJLNYOPC-DYESRHJHSA-N
MW479.57 g/mol
LogP2.26
Rot. Bonds15

About 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid

4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid (PubChem CID 10005340) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid
PubChem CID10005340
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)O
InChIInChI=1S/C24H37N3O7/c1-24(2,3)21(23(32)25-14-9-13-20(29)30)26-22(31)17(16-19(28)27-33)10-7-8-15-34-18-11-5-4-6-12-18/h4-6,11-12,17,21,33H,7-10,13-16H2,1-3H3,(H,25,32)(H,26,31)(H,27,28)(H,29,30)/t17-,21-/m1/s1
InChIKeyOWRYEBLJLNYOPC-DYESRHJHSA-N
XLogP2.26
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid (CID 10005340) is 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid is CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid?
The InChIKey is OWRYEBLJLNYOPC-DYESRHJHSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-24(2,3)21(23(32)25-14-9-13-20(29)30)26-22(31)17(16-19(28)27-33)10-7-8-15-34-18-11-5-4-6-12-18/h4-6,11-12,17,21,33H,7-10,13-16H2,1-3H3,(H,25,32)(H,26,31)(H,27,28)(H,29,30)/t17-,21-/m1/s1.
What are the key properties of 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid?
4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid has a molecular weight of 479.57 g/mol, XLogP of 2.26, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-6-phenoxyhexanoyl]amino]-3,3-dimethylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 10005340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).