(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate

C17H25N3O4 — CID 6994675

IUPAC(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+/m1/s1
InChIKeyKEVYYIMVELOXCT-KGLIPLIRSA-N
MW335.40 g/mol
LogP-1.76
Rot. Bonds9

About (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate

(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 6994675) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID6994675
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+/m1/s1
InChIKeyKEVYYIMVELOXCT-KGLIPLIRSA-N
XLogP-1.76
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 6994675) is (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is KEVYYIMVELOXCT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate?
(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 335.40 g/mol, XLogP of -1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6994675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).