methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate

C19H33N3O5 — CID 164889214

IUPACmethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate
SMILESC=CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H33N3O5/c1-8-16(23)20-13(6)17(24)21-14(9-11(2)3)18(25)22-15(10-12(4)5)19(26)27-7/h8,11-15H,1,9-10H2,2-7H3,(H,20,23)(H,21,24)(H,22,25)/t13-,14-,15-/m0/s1
InChIKeySATXWRIXVBUEHE-KKUMJFAQSA-N
MW383.49 g/mol
LogP0.91
Rot. Bonds11

About methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 164889214) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID164889214
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate
SMILESC=CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H33N3O5/c1-8-16(23)20-13(6)17(24)21-14(9-11(2)3)18(25)22-15(10-12(4)5)19(26)27-7/h8,11-15H,1,9-10H2,2-7H3,(H,20,23)(H,21,24)(H,22,25)/t13-,14-,15-/m0/s1
InChIKeySATXWRIXVBUEHE-KKUMJFAQSA-N
XLogP0.91
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-4-methylpentanoate
CID 86583462
methyl (2S)-4-methyl-2-(prop-2-enoylamino)pentanoate
CID 11333102
Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
Methyl Acetyl-L-leucyl-L-leucinate
CID 14237508
isobutyl (2S)-2-[[2-[[(1S)-1-isobutoxycarbonyl-3-methyl-butyl]amino]-2-oxo-acetyl]amino]-4-methyl-pentanoate
CID 455997
methyl (2S)-2-[[(2S,3S)-2-[[2-(allylamino)acetyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate
CID 468797
Boc-N-propenyl-Gly-Ile-Val-OMe
CID 468798
methyl (2S)-2-[[(E)-4-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]amino]-4-oxo-but-2-enoyl]amino]-3-methyl-butanoate
CID 6473868
L-Leucine, N-(N-acetyl-L-leucyl)-, butyl ester
CID 22214822
Fumaric acid bis(leucine methyl ester) amide
CID 11667830
Leucyl-leucin-anhydrid
CID 129647449
H-Leu-Leu-Ile-Leu-OMe
CID 134827086

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate (CID 164889214) is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate is C=CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is SATXWRIXVBUEHE-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-8-16(23)20-13(6)17(24)21-14(9-11(2)3)18(25)22-15(10-12(4)5)19(26)27-7/h8,11-15H,1,9-10H2,2-7H3,(H,20,23)(H,21,24)(H,22,25)/t13-,14-,15-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 383.49 g/mol, XLogP of 0.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 164889214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).