(2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid

C22H29NO5 — CID 59051357

IUPAC(2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid
SMILESC/C=C(C)/C=C/C(=O)N[C@H](C(=O)O[C@H](C)[C@@H](C)C(=O)O)[C@H](C)c1ccccc1
InChIInChI=1S/C22H29NO5/c1-6-14(2)12-13-19(24)23-20(16(4)18-10-8-7-9-11-18)22(27)28-17(5)15(3)21(25)26/h6-13,15-17,20H,1-5H3,(H,23,24)(H,25,26)/b13-12+,14-6+/t15-,16-,17-,20+/m1/s1
InChIKeyVVPVXDHEFAYPAR-ZZSCLJTRSA-N
MW387.48 g/mol
LogP3.45
Rot. Bonds9

About (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid

(2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid (PubChem CID 59051357) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid
PubChem CID59051357
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid
SMILESC/C=C(C)/C=C/C(=O)N[C@H](C(=O)O[C@H](C)[C@@H](C)C(=O)O)[C@H](C)c1ccccc1
InChIInChI=1S/C22H29NO5/c1-6-14(2)12-13-19(24)23-20(16(4)18-10-8-7-9-11-18)22(27)28-17(5)15(3)21(25)26/h6-13,15-17,20H,1-5H3,(H,23,24)(H,25,26)/b13-12+,14-6+/t15-,16-,17-,20+/m1/s1
InChIKeyVVPVXDHEFAYPAR-ZZSCLJTRSA-N
XLogP3.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid?
The IUPAC name of (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid (CID 59051357) is (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid.
What is the SMILES notation for (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid?
The canonical SMILES for (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid is C/C=C(C)/C=C/C(=O)N[C@H](C(=O)O[C@H](C)[C@@H](C)C(=O)O)[C@H](C)c1ccccc1.
What is the InChIKey of (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid?
The InChIKey is VVPVXDHEFAYPAR-ZZSCLJTRSA-N. The full InChI is InChI=1S/C22H29NO5/c1-6-14(2)12-13-19(24)23-20(16(4)18-10-8-7-9-11-18)22(27)28-17(5)15(3)21(25)26/h6-13,15-17,20H,1-5H3,(H,23,24)(H,25,26)/b13-12+,14-6+/t15-,16-,17-,20+/m1/s1.
What are the key properties of (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid?
(2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-3-[(2S,3R)-2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]-3-phenylbutanoyl]oxybutanoic acid is sourced from PubChem (CID 59051357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).