methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate

C20H29N3O6 — CID 132534792

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C20H29N3O6/c1-12(2)17(21-13(3)25)19(27)23-16(11-24)18(26)22-15(20(28)29-4)10-14-8-6-5-7-9-14/h5-9,12,15-17,24H,10-11H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyAMQHZNTVIYMEJS-ULQDDVLXSA-N
MW407.47 g/mol
LogP-0.48
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 132534792) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
PubChem CID132534792
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C20H29N3O6/c1-12(2)17(21-13(3)25)19(27)23-16(11-24)18(26)22-15(20(28)29-4)10-14-8-6-5-7-9-14/h5-9,12,15-17,24H,10-11H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1
InChIKeyAMQHZNTVIYMEJS-ULQDDVLXSA-N
XLogP-0.48
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 71413189
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18262377
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2S)-2-[[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90419450

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate (CID 132534792) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is AMQHZNTVIYMEJS-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-12(2)17(21-13(3)25)19(27)23-16(11-24)18(26)22-15(20(28)29-4)10-14-8-6-5-7-9-14/h5-9,12,15-17,24H,10-11H2,1-4H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 407.47 g/mol, XLogP of -0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 132534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).