acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid

C17H27N3O7 — CID 3040498

IUPACacetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid
SMILESCC(=O)O.NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C15H23N3O5.C2H4O2/c16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9;1-2(3)4/h4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23);1H3,(H,3,4)/t10-,11-;/m0./s1
InChIKeyFTKFDUAXMMNFEF-ACMTZBLWSA-N
MW385.42 g/mol
LogP-0.24
Rot. Bonds9

About acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid

acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 3040498) has the molecular formula C17H27N3O7 and a molecular weight of 385.42 g/mol. Its IUPAC name is acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Nameacetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid
PubChem CID3040498
Molecular FormulaC17H27N3O7
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Nameacetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid
SMILESCC(=O)O.NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C15H23N3O5.C2H4O2/c16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9;1-2(3)4/h4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23);1H3,(H,3,4)/t10-,11-;/m0./s1
InChIKeyFTKFDUAXMMNFEF-ACMTZBLWSA-N
XLogP-0.24
TPSA196.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid?
The IUPAC name of acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid (CID 3040498) is acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid is CC(=O)O.NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid?
The InChIKey is FTKFDUAXMMNFEF-ACMTZBLWSA-N. The full InChI is InChI=1S/C15H23N3O5.C2H4O2/c16-6-2-1-3-11(15(22)23)18-14(21)10(17)7-9-4-5-12(19)13(20)8-9;1-2(3)4/h4-5,8,10-11,19-20H,1-3,6-7,16-17H2,(H,18,21)(H,22,23);1H3,(H,3,4)/t10-,11-;/m0./s1.
What are the key properties of acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid?
acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 385.42 g/mol, XLogP of -0.24, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-6-amino-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 3040498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).