(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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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).