methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate

C20H29N3O5 — CID 164619436

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C20H29N3O5/c1-12(2)17(20(27)28-5)23-19(26)16(11-15-9-7-6-8-10-15)22-18(25)13(3)21-14(4)24/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)/t13-,16-,17-/m0/s1
InChIKeyMNIJTQZAOCWMDF-JQFCIGGWSA-N
MW391.47 g/mol
LogP0.55
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate (PubChem CID 164619436) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
PubChem CID164619436
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)C(C)C
InChIInChI=1S/C20H29N3O5/c1-12(2)17(20(27)28-5)23-19(26)16(11-15-9-7-6-8-10-15)22-18(25)13(3)21-14(4)24/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)/t13-,16-,17-/m0/s1
InChIKeyMNIJTQZAOCWMDF-JQFCIGGWSA-N
XLogP0.55
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate (CID 164619436) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is MNIJTQZAOCWMDF-JQFCIGGWSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-12(2)17(20(27)28-5)23-19(26)16(11-15-9-7-6-8-10-15)22-18(25)13(3)21-14(4)24/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)/t13-,16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 391.47 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 164619436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).