methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate

C14H27N3O4 — CID 103954779

IUPACmethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H27N3O4/c1-8(2)6-10(14(20)21-5)17-11(18)7-16-13(19)12(15)9(3)4/h8-10,12H,6-7,15H2,1-5H3,(H,16,19)(H,17,18)/t10-,12-/m0/s1
InChIKeyXMNVXXZMXBRARI-JQWIXIFHSA-N
MW301.39 g/mol
LogP-0.21
Rot. Bonds8

About methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate (PubChem CID 103954779) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
PubChem CID103954779
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C14H27N3O4/c1-8(2)6-10(14(20)21-5)17-11(18)7-16-13(19)12(15)9(3)4/h8-10,12H,6-7,15H2,1-5H3,(H,16,19)(H,17,18)/t10-,12-/m0/s1
InChIKeyXMNVXXZMXBRARI-JQWIXIFHSA-N
XLogP-0.21
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate (CID 103954779) is methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate?
The InChIKey is XMNVXXZMXBRARI-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-8(2)6-10(14(20)21-5)17-11(18)7-16-13(19)12(15)9(3)4/h8-10,12H,6-7,15H2,1-5H3,(H,16,19)(H,17,18)/t10-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate has a molecular weight of 301.39 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 103954779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).