methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate

C15H27N3O5 — CID 46867428

IUPACmethyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H27N3O5/c1-8(2)7-12(18-11(5)19)14(21)16-9(3)13(20)17-10(4)15(22)23-6/h8-10,12H,7H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t9-,10-,12+/m0/s1
InChIKeyHYOSJWNXJLIVQA-JBLDHEPKSA-N
MW329.40 g/mol
LogP-0.28
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate (PubChem CID 46867428) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
PubChem CID46867428
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H27N3O5/c1-8(2)7-12(18-11(5)19)14(21)16-9(3)13(20)17-10(4)15(22)23-6/h8-10,12H,7H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t9-,10-,12+/m0/s1
InChIKeyHYOSJWNXJLIVQA-JBLDHEPKSA-N
XLogP-0.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-methylprop-2-enoylamino)pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoate
CID 101115101
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 171351899
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10034407
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
methyl (2R)-2-acetamidopropanoate
CID 6951031
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate (CID 46867428) is methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is HYOSJWNXJLIVQA-JBLDHEPKSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-8(2)7-12(18-11(5)19)14(21)16-9(3)13(20)17-10(4)15(22)23-6/h8-10,12H,7H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t9-,10-,12+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 329.40 g/mol, XLogP of -0.28, 8 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-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 46867428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).