4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride

C15H28ClN5O7S2 — CID 10184882

IUPAC4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride
SMILESCC(=O)N[C@@H](CSC(=O)C(N)CCCNC(N)=S)C(=O)OCCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C15H27N5O7S2.ClH/c1-10(21)19-12(13(22)26-7-2-3-8-27-20(24)25)9-29-14(23)11(16)5-4-6-18-15(17)28;/h11-12H,2-9,16H2,1H3,(H,19,21)(H3,17,18,28);1H/t11?,12-;/m0./s1
InChIKeyZPFHQELDNMQPFO-MMFRDWCLSA-N
MW490.00 g/mol
LogP-0.35
Rot. Bonds15

About 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride

4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride (PubChem CID 10184882) has the molecular formula C15H28ClN5O7S2 and a molecular weight of 490.00 g/mol. Its IUPAC name is 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Name4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride
PubChem CID10184882
Molecular FormulaC15H28ClN5O7S2
Molecular Weight490.00 g/mol
Exact Mass489.11
IUPAC Name4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride
SMILESCC(=O)N[C@@H](CSC(=O)C(N)CCCNC(N)=S)C(=O)OCCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C15H27N5O7S2.ClH/c1-10(21)19-12(13(22)26-7-2-3-8-27-20(24)25)9-29-14(23)11(16)5-4-6-18-15(17)28;/h11-12H,2-9,16H2,1H3,(H,19,21)(H3,17,18,28);1H/t11?,12-;/m0./s1
InChIKeyZPFHQELDNMQPFO-MMFRDWCLSA-N
XLogP-0.35
TPSA188.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 143078531
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CID 58840962
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
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2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
CID 59287757
methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
CID 10420982
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
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2-(3-nitrooxypropoxycarbonylamino)-3-(3-nitrooxypropoxycarbonylsulfanyl)propanoic acid
CID 59287637
(7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate
CID 160800371
4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate
CID 20768093

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride?
The IUPAC name of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride (CID 10184882) is 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride.
What is the SMILES notation for 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride?
The canonical SMILES for 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride is CC(=O)N[C@@H](CSC(=O)C(N)CCCNC(N)=S)C(=O)OCCCCO[N+](=O)[O-].Cl.
What is the InChIKey of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride?
The InChIKey is ZPFHQELDNMQPFO-MMFRDWCLSA-N. The full InChI is InChI=1S/C15H27N5O7S2.ClH/c1-10(21)19-12(13(22)26-7-2-3-8-27-20(24)25)9-29-14(23)11(16)5-4-6-18-15(17)28;/h11-12H,2-9,16H2,1H3,(H,19,21)(H3,17,18,28);1H/t11?,12-;/m0./s1.
What are the key properties of 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride?
4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride has a molecular weight of 490.00 g/mol, XLogP of -0.35, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2R)-2-acetamido-3-[2-amino-5-(carbamothioylamino)pentanoyl]sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 10184882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).