(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid

C17H32N4O5 — CID 68800066

IUPAC(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CCOC)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H32N4O5/c1-11(2)14(19-15(22)12(3)18-4)16(23)21-7-6-20(8-9-26-5)10-13(21)17(24)25/h11-14,18H,6-10H2,1-5H3,(H,19,22)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyJKEFTLANZZUYMS-IHRRRGAJSA-N
MW372.47 g/mol
LogP-1.02
Rot. Bonds9

About (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid

(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid (PubChem CID 68800066) has the molecular formula C17H32N4O5 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
PubChem CID68800066
Molecular FormulaC17H32N4O5
Molecular Weight372.47 g/mol
Exact Mass372.24
IUPAC Name(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CCOC)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H32N4O5/c1-11(2)14(19-15(22)12(3)18-4)16(23)21-7-6-20(8-9-26-5)10-13(21)17(24)25/h11-14,18H,6-10H2,1-5H3,(H,19,22)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyJKEFTLANZZUYMS-IHRRRGAJSA-N
XLogP-1.02
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid
CID 68800254
(2R)-4-(2-methoxyethyl)-1-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]piperazine-2-carboxylic acid;hydrochloride
CID 175481485
(2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide
CID 68798638
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
(2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 91545636
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975380
(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441244
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 68803538
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid (CID 68800066) is (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CCOC)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
The InChIKey is JKEFTLANZZUYMS-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H32N4O5/c1-11(2)14(19-15(22)12(3)18-4)16(23)21-7-6-20(8-9-26-5)10-13(21)17(24)25/h11-14,18H,6-10H2,1-5H3,(H,19,22)(H,24,25)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid?
(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of -1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 68800066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).