methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate

C18H25N3O6 — CID 70328004

IUPACmethyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(C)=O
InChIInChI=1S/C18H25N3O6/c1-12(23)20-14(9-8-13-6-4-3-5-7-13)17(25)19-10-16(24)21-15(11-22)18(26)27-2/h3-7,14-15,22H,8-11H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)/t14-,15-/m0/s1
InChIKeyMJJWQZJLGGPCIP-GJZGRUSLSA-N
MW379.41 g/mol
LogP-1.11
Rot. Bonds10

About methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate (PubChem CID 70328004) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate
PubChem CID70328004
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(C)=O
InChIInChI=1S/C18H25N3O6/c1-12(23)20-14(9-8-13-6-4-3-5-7-13)17(25)19-10-16(24)21-15(11-22)18(26)27-2/h3-7,14-15,22H,8-11H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)/t14-,15-/m0/s1
InChIKeyMJJWQZJLGGPCIP-GJZGRUSLSA-N
XLogP-1.11
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
2-acetamido-4-phenylbutanamide
CID 67451841
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
N-[(2R)-1-hydroxy-3-oxo-5-phenylpentan-2-yl]acetamide
CID 146894661
methyl (2S)-3-hydroxy-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]propanoate
CID 9277768
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate (CID 70328004) is methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate?
The InChIKey is MJJWQZJLGGPCIP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-12(23)20-14(9-8-13-6-4-3-5-7-13)17(25)19-10-16(24)21-15(11-22)18(26)27-2/h3-7,14-15,22H,8-11H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate has a molecular weight of 379.41 g/mol, XLogP of -1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 70328004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).