(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate

C16H25N3O6 — CID 165386980

IUPAC(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate
SMILESC=C(C)C(=O)NCC[C@H](NC(=O)[C@@H]([NH3+])CCOC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C16H25N3O6/c1-9(2)13(20)18-7-5-12(15(22)23)19-14(21)11(17)6-8-25-16(24)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1
InChIKeyIRIIVRJXSMVKGL-RYUDHWBXSA-N
MW355.39 g/mol
LogP-2.58
Rot. Bonds11

About (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate

(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate (PubChem CID 165386980) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate
PubChem CID165386980
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate
SMILESC=C(C)C(=O)NCC[C@H](NC(=O)[C@@H]([NH3+])CCOC(=O)C(=C)C)C(=O)[O-]
InChIInChI=1S/C16H25N3O6/c1-9(2)13(20)18-7-5-12(15(22)23)19-14(21)11(17)6-8-25-16(24)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1
InChIKeyIRIIVRJXSMVKGL-RYUDHWBXSA-N
XLogP-2.58
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-amino-4-(2-methylprop-2-enoylamino)butanoyl]amino]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 165386974
(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671310
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
methane;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;dibromide;dichloride
CID 159318487
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
4-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)butanoate
CID 87214594
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 140642395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate (CID 165386980) is (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate is C=C(C)C(=O)NCC[C@H](NC(=O)[C@@H]([NH3+])CCOC(=O)C(=C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate?
The InChIKey is IRIIVRJXSMVKGL-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-9(2)13(20)18-7-5-12(15(22)23)19-14(21)11(17)6-8-25-16(24)10(3)4/h11-12H,1,3,5-8,17H2,2,4H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate?
(2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate has a molecular weight of 355.39 g/mol, XLogP of -2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-4-(2-methylprop-2-enoyloxy)butanoyl]amino]-4-(2-methylprop-2-enoylamino)butanoate is sourced from PubChem (CID 165386980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).