(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid

C11H22N4O3S2 — CID 175796240

IUPAC(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid
SMILESCN1CCN(C(=O)[C@@H](N)CSN[C@@H](CS)C(=O)O)CC1
InChIInChI=1S/C11H22N4O3S2/c1-14-2-4-15(5-3-14)10(16)8(12)7-20-13-9(6-19)11(17)18/h8-9,13,19H,2-7,12H2,1H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyXDDYLBNLMSKHCZ-IUCAKERBSA-N
MW322.46 g/mol
LogP-1.29
Rot. Bonds7

About (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid

(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid (PubChem CID 175796240) has the molecular formula C11H22N4O3S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid
PubChem CID175796240
Molecular FormulaC11H22N4O3S2
Molecular Weight322.46 g/mol
Exact Mass322.11
IUPAC Name(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid
SMILESCN1CCN(C(=O)[C@@H](N)CSN[C@@H](CS)C(=O)O)CC1
InChIInChI=1S/C11H22N4O3S2/c1-14-2-4-15(5-3-14)10(16)8(12)7-20-13-9(6-19)11(17)18/h8-9,13,19H,2-7,12H2,1H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyXDDYLBNLMSKHCZ-IUCAKERBSA-N
XLogP-1.29
TPSA98.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 69329121
(2S)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylamino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87082804
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 156637210
(2R)-2-amino-1-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 122361126
2-[(ethyldisulfanyl)amino]-3-sulfanylpropanoic acid
CID 87989318
2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid
CID 74372004
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide
CID 24952539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid (CID 175796240) is (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid is CN1CCN(C(=O)[C@@H](N)CSN[C@@H](CS)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid?
The InChIKey is XDDYLBNLMSKHCZ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N4O3S2/c1-14-2-4-15(5-3-14)10(16)8(12)7-20-13-9(6-19)11(17)18/h8-9,13,19H,2-7,12H2,1H3,(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid has a molecular weight of 322.46 g/mol, XLogP of -1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175796240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).