butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen

C20H36N2O5 — CID 169191947

IUPACbutane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
SMILESCCCC.COC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C.[H][H].[H][H]
InChIInChI=1S/C16H22N2O5.C4H10.2H2/c1-11(2)14(15(20)17-9-13(19)22-3)18-16(21)23-10-12-7-5-4-6-8-12;1-3-4-2;;/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)(H,18,21);3-4H2,1-2H3;2*1H
InChIKeyRGMKIWLOTALNFP-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.53
Rot. Bonds8

About butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen

butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen (PubChem CID 169191947) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen.

Molecular Properties

Compound Namebutane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
PubChem CID169191947
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Namebutane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
SMILESCCCC.COC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C.[H][H].[H][H]
InChIInChI=1S/C16H22N2O5.C4H10.2H2/c1-11(2)14(15(20)17-9-13(19)22-3)18-16(21)23-10-12-7-5-4-6-8-12;1-3-4-2;;/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)(H,18,21);3-4H2,1-2H3;2*1H
InChIKeyRGMKIWLOTALNFP-UHFFFAOYSA-N
XLogP3.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate
CID 169191617

Frequently Asked Questions

What is the IUPAC name of butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen?
The IUPAC name of butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen (CID 169191947) is butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen.
What is the SMILES notation for butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen?
The canonical SMILES for butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen is CCCC.COC(=O)CNC(=O)C(NC(=O)OCc1ccccc1)C(C)C.[H][H].[H][H].
What is the InChIKey of butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen?
The InChIKey is RGMKIWLOTALNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5.C4H10.2H2/c1-11(2)14(15(20)17-9-13(19)22-3)18-16(21)23-10-12-7-5-4-6-8-12;1-3-4-2;;/h4-8,11,14H,9-10H2,1-3H3,(H,17,20)(H,18,21);3-4H2,1-2H3;2*1H.
What are the key properties of butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen?
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen has a molecular weight of 384.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen is sourced from PubChem (CID 169191947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).