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

C19H31N3O4 — CID 156582755

IUPAC(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](CCC1C=CC(NC(C)=O)C=C1)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-5-12(2)17(20-4)18(24)22-16(19(25)26)11-8-14-6-9-15(10-7-14)21-13(3)23/h6-7,9-10,12,14-17,20H,5,8,11H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t12?,14?,15?,16-,17-/m0/s1
InChIKeyMIBQEEUTDAZFDR-QBVSNWLOSA-N
MW365.47 g/mol
LogP1.22
Rot. Bonds10

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

(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid (PubChem CID 156582755) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
PubChem CID156582755
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](CCC1C=CC(NC(C)=O)C=C1)C(=O)O
InChIInChI=1S/C19H31N3O4/c1-5-12(2)17(20-4)18(24)22-16(19(25)26)11-8-14-6-9-15(10-7-14)21-13(3)23/h6-7,9-10,12,14-17,20H,5,8,11H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t12?,14?,15?,16-,17-/m0/s1
InChIKeyMIBQEEUTDAZFDR-QBVSNWLOSA-N
XLogP1.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-oleoyl leucine
CID 52922067
N-oleoyl isoleucine
CID 52922065
Stravidin
CID 30778
N-Arachidonoyl leucine
CID 52922066
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-valyl-, trans-
CID 3086432
Butanoic acid, L-2-amino-4-(4-amino-2,5-cyclohexadien-1-yl)-L-isoleucyl-
CID 3086434
(2R)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 135240011
N-arachidonoyl isoleucine
CID 52922064
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-isoleucyl-, trans-
CID 3086431
L-Glutamine, 4-(4-amino-2,5-cyclohexadien-1-yl)-L-2-aminobutanoyl-L-isoleucyl-N-methyl-, trans-
CID 3086433
N(1)Gly(allyl)-D-Val-OH.H-Aad(1)-OH
CID 14136489
N-goshuyoyl lysine
CID 171120690

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid (CID 156582755) is (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid is CCC(C)[C@H](NC)C(=O)N[C@@H](CCC1C=CC(NC(C)=O)C=C1)C(=O)O.
What is the InChIKey of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid?
The InChIKey is MIBQEEUTDAZFDR-QBVSNWLOSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-5-12(2)17(20-4)18(24)22-16(19(25)26)11-8-14-6-9-15(10-7-14)21-13(3)23/h6-7,9-10,12,14-17,20H,5,8,11H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t12?,14?,15?,16-,17-/m0/s1.
What are the key properties of (2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid?
(2S)-4-(4-acetamidocyclohexa-2,5-dien-1-yl)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]butanoic acid has a molecular weight of 365.47 g/mol, XLogP of 1.22, 10 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)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 156582755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).