(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C15H27N5O5 — CID 164575936

IUPAC(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCC[NH+]=C(N)N
InChIInChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
InChIKeyLTLYEAJONXGNFG-DCAQKATOSA-N
MW357.41 g/mol
LogP-4.72
Rot. Bonds11

About (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 164575936) has the molecular formula C15H27N5O5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID164575936
Molecular FormulaC15H27N5O5
Molecular Weight357.41 g/mol
Exact Mass357.20
IUPAC Name(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCC[NH+]=C(N)N
InChIInChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
InChIKeyLTLYEAJONXGNFG-DCAQKATOSA-N
XLogP-4.72
TPSA176.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-4.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
(4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 18652004
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143
(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid
CID 18651997
potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23663550
sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
CID 173427162
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
CID 6992562
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 164575936) is (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCC[NH+]=C(N)N.
What is the InChIKey of (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is LTLYEAJONXGNFG-DCAQKATOSA-N. The full InChI is InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of -4.72, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 164575936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).