ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C15H28N4O4 — CID 134185293

IUPACethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N1
InChIInChI=1S/C15H28N4O4/c1-5-23-15(22)11-7-6-8-19(18-11)14(21)10(4)17-13(20)12(16)9(2)3/h9-12,18H,5-8,16H2,1-4H3,(H,17,20)/t10-,11-,12-/m0/s1
InChIKeyVLQDCSPILSULMH-SRVKXCTJSA-N
MW328.41 g/mol
LogP-0.47
Rot. Bonds6

About ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 134185293) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID134185293
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Nameethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N1
InChIInChI=1S/C15H28N4O4/c1-5-23-15(22)11-7-6-8-19(18-11)14(21)10(4)17-13(20)12(16)9(2)3/h9-12,18H,5-8,16H2,1-4H3,(H,17,20)/t10-,11-,12-/m0/s1
InChIKeyVLQDCSPILSULMH-SRVKXCTJSA-N
XLogP-0.47
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
CID 163759901
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
2-amino-N-[1-[3-[hydroxy(2,2,2-trichloroethoxy)methyl]diazinan-1-yl]-1-oxopropan-2-yl]-3-methylbutanamide
CID 123198028
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-N-[(1R)-1-(3-hydroxyphenyl)-2-methylpropyl]diazinane-3-carboxamide
CID 126629921

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 134185293) is ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)N1.
What is the InChIKey of ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is VLQDCSPILSULMH-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-5-23-15(22)11-7-6-8-19(18-11)14(21)10(4)17-13(20)12(16)9(2)3/h9-12,18H,5-8,16H2,1-4H3,(H,17,20)/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 328.41 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 134185293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).