(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid

C16H27N3O3 — CID 3086434

IUPAC(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O
InChIInChI=1S/C16H27N3O3/c1-3-10(2)14(18)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14H,3,6,9,17-18H2,1-2H3,(H,19,20)(H,21,22)/t10-,11?,12?,13-,14-/m0/s1
InChIKeyAFBIDHYBVNNJGJ-ASUPZPJHSA-N
MW309.41 g/mol
LogP0.78
Rot. Bonds8

About (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid

(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid (PubChem CID 3086434) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid
PubChem CID3086434
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O
InChIInChI=1S/C16H27N3O3/c1-3-10(2)14(18)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14H,3,6,9,17-18H2,1-2H3,(H,19,20)(H,21,22)/t10-,11?,12?,13-,14-/m0/s1
InChIKeyAFBIDHYBVNNJGJ-ASUPZPJHSA-N
XLogP0.78
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.78
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-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid (CID 3086434) is (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O.
What is the InChIKey of (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid?
The InChIKey is AFBIDHYBVNNJGJ-ASUPZPJHSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-10(2)14(18)15(20)19-13(16(21)22)9-6-11-4-7-12(17)8-5-11/h4-5,7-8,10-14H,3,6,9,17-18H2,1-2H3,(H,19,20)(H,21,22)/t10-,11?,12?,13-,14-/m0/s1.
What are the key properties of (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid?
(2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid has a molecular weight of 309.41 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-aminocyclohexa-2,5-dien-1-yl)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 3086434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).