2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid

C17H23N3O6 — CID 70914794

IUPAC2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H23N3O6/c1-11(2)15(16(24)19-8-13(21)18-9-14(22)23)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t15-/m0/s1
InChIKeyDKELFLARPWDJMF-HNNXBMFYSA-N
MW365.39 g/mol
LogP0.25
Rot. Bonds9

About 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid (PubChem CID 70914794) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
PubChem CID70914794
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H23N3O6/c1-11(2)15(16(24)19-8-13(21)18-9-14(22)23)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t15-/m0/s1
InChIKeyDKELFLARPWDJMF-HNNXBMFYSA-N
XLogP0.25
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

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
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
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-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethanimidate
CID 169191617
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid (CID 70914794) is 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is DKELFLARPWDJMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-11(2)15(16(24)19-8-13(21)18-9-14(22)23)20-17(25)26-10-12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 365.39 g/mol, XLogP of 0.25, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 70914794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).