1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C17H28N4O5 — CID 126629994

IUPAC1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C17H28N4O5/c1-5-7-13(22)19-14(10(2)3)15(23)18-11(4)16(24)21-9-6-8-12(20-21)17(25)26/h5,7,10-12,14,20H,6,8-9H2,1-4H3,(H,18,23)(H,19,22)(H,25,26)/b7-5+/t11-,12?,14-/m0/s1
InChIKeyHXRDUTHIOKFRIP-UWHCKVMASA-N
MW368.43 g/mol
LogP-0.21
Rot. Bonds7

About 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 126629994) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID126629994
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Name1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C17H28N4O5/c1-5-7-13(22)19-14(10(2)3)15(23)18-11(4)16(24)21-9-6-8-12(20-21)17(25)26/h5,7,10-12,14,20H,6,8-9H2,1-4H3,(H,18,23)(H,19,22)(H,25,26)/b7-5+/t11-,12?,14-/m0/s1
InChIKeyHXRDUTHIOKFRIP-UWHCKVMASA-N
XLogP-0.21
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[(2S)-2-[[(2S)-2-(but-3-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 89949054
(3S)-1-[(2S)-2-[[(2S)-2-(hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 89949399
(3S)-1-[(2S)-2-[[(2S)-2-(hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 89949410
(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 89952808
1-[2-[[2-(Hex-5-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123143943
1-[2-[[2-(1-Hydroxybut-3-enylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123193701
1-[2-[[2-(But-2-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123389200
1-[2-[[2-(But-3-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123464759
1-[2-[[2-(Hept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123593316
1-[2-[(2-Acetamido-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123812970
(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 126614118
1-[2-[(2-Amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 126614119

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 126629994) is 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is HXRDUTHIOKFRIP-UWHCKVMASA-N. The full InChI is InChI=1S/C17H28N4O5/c1-5-7-13(22)19-14(10(2)3)15(23)18-11(4)16(24)21-9-6-8-12(20-21)17(25)26/h5,7,10-12,14,20H,6,8-9H2,1-4H3,(H,18,23)(H,19,22)(H,25,26)/b7-5+/t11-,12?,14-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of -0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-[[(E)-but-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 126629994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).