methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate

C16H21N3O7 — CID 70560818

IUPACmethyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O7/c1-25-14(22)8-17-13(21)7-18-15(23)12(9-20)19-16(24)26-10-11-5-3-2-4-6-11/h2-6,12,20H,7-10H2,1H3,(H,17,21)(H,18,23)(H,19,24)/t12-/m0/s1
InChIKeyDTLCBAXUILRLSR-LBPRGKRZSA-N
MW367.36 g/mol
LogP-1.32
Rot. Bonds9

About methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate (PubChem CID 70560818) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
PubChem CID70560818
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Namemethyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O7/c1-25-14(22)8-17-13(21)7-18-15(23)12(9-20)19-16(24)26-10-11-5-3-2-4-6-11/h2-6,12,20H,7-10H2,1H3,(H,17,21)(H,18,23)(H,19,24)/t12-/m0/s1
InChIKeyDTLCBAXUILRLSR-LBPRGKRZSA-N
XLogP-1.32
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
methyl 2-[[(2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetate
CID 15344425
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 99653640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate (CID 70560818) is methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate?
The InChIKey is DTLCBAXUILRLSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-25-14(22)8-17-13(21)7-18-15(23)12(9-20)19-16(24)26-10-11-5-3-2-4-6-11/h2-6,12,20H,7-10H2,1H3,(H,17,21)(H,18,23)(H,19,24)/t12-/m0/s1.
What are the key properties of methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate has a molecular weight of 367.36 g/mol, XLogP of -1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 70560818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).