(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid

C18H28N4O7S — CID 164615812

IUPAC(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
SMILESCn1cc(C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C18H26N4O3.H2O4S/c1-22-11-12(13-6-2-3-8-16(13)22)10-15(18(24)25)21-17(23)14(20)7-4-5-9-19;1-5(2,3)4/h2-3,6,8,11,14-15H,4-5,7,9-10,19-20H2,1H3,(H,21,23)(H,24,25);(H2,1,2,3,4)/t14-,15+;/m0./s1
InChIKeyYQQZWLCHGRXVTB-LDXVYITESA-N
MW444.51 g/mol
LogP0.09
Rot. Bonds9

About (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid

(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid (PubChem CID 164615812) has the molecular formula C18H28N4O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
PubChem CID164615812
Molecular FormulaC18H28N4O7S
Molecular Weight444.51 g/mol
Exact Mass444.17
IUPAC Name(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
SMILESCn1cc(C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C18H26N4O3.H2O4S/c1-22-11-12(13-6-2-3-8-16(13)22)10-15(18(24)25)21-17(23)14(20)7-4-5-9-19;1-5(2,3)4/h2-3,6,8,11,14-15H,4-5,7,9-10,19-20H2,1H3,(H,21,23)(H,24,25);(H2,1,2,3,4)/t14-,15+;/m0./s1
InChIKeyYQQZWLCHGRXVTB-LDXVYITESA-N
XLogP0.09
TPSA197.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 14275203
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
prop-2-enyl N-[(2S)-6-amino-1-[[(2S)-3-(1-methylindol-3-yl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 58756848
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10276355
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10140609
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid?
The IUPAC name of (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid (CID 164615812) is (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid.
What is the SMILES notation for (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid?
The canonical SMILES for (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid is Cn1cc(C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2ccccc21.O=S(=O)(O)O.
What is the InChIKey of (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid?
The InChIKey is YQQZWLCHGRXVTB-LDXVYITESA-N. The full InChI is InChI=1S/C18H26N4O3.H2O4S/c1-22-11-12(13-6-2-3-8-16(13)22)10-15(18(24)25)21-17(23)14(20)7-4-5-9-19;1-5(2,3)4/h2-3,6,8,11,14-15H,4-5,7,9-10,19-20H2,1H3,(H,21,23)(H,24,25);(H2,1,2,3,4)/t14-,15+;/m0./s1.
What are the key properties of (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid?
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid has a molecular weight of 444.51 g/mol, XLogP of 0.09, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid is sourced from PubChem (CID 164615812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).