(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid

C18H29N3O4 — CID 156582756

IUPAC(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
SMILESCN[C@H](C(=O)N[C@@H](CCC1C=CC(NC(C)=O)C=C1)C(=O)O)C(C)C
InChIInChI=1S/C18H29N3O4/c1-11(2)16(19-4)17(23)21-15(18(24)25)10-7-13-5-8-14(9-6-13)20-12(3)22/h5-6,8-9,11,13-16,19H,7,10H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13?,14?,15-,16-/m0/s1
InChIKeySOFSTVNBQFOELD-CKUJCDMFSA-N
MW351.45 g/mol
LogP0.83
Rot. Bonds9

About (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid

(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid (PubChem CID 156582756) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
PubChem CID156582756
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid
SMILESCN[C@H](C(=O)N[C@@H](CCC1C=CC(NC(C)=O)C=C1)C(=O)O)C(C)C
InChIInChI=1S/C18H29N3O4/c1-11(2)16(19-4)17(23)21-15(18(24)25)10-7-13-5-8-14(9-6-13)20-12(3)22/h5-6,8-9,11,13-16,19H,7,10H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13?,14?,15-,16-/m0/s1
InChIKeySOFSTVNBQFOELD-CKUJCDMFSA-N
XLogP0.83
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid (CID 156582756) is (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid is CN[C@H](C(=O)N[C@@H](CCC1C=CC(NC(C)=O)C=C1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
The InChIKey is SOFSTVNBQFOELD-CKUJCDMFSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-11(2)16(19-4)17(23)21-15(18(24)25)10-7-13-5-8-14(9-6-13)20-12(3)22/h5-6,8-9,11,13-16,19H,7,10H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid?
(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid has a molecular weight of 351.45 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 156582756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).