(2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane

C18H33N3O — CID 159795910

IUPAC(2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane
SMILESC.CC[C@H](NCC(N)Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C17H29N3O.CH4/c1-4-16(17(21)20-11-13(2)3)19-12-15(18)10-14-8-6-5-7-9-14;/h5-9,13,15-16,19H,4,10-12,18H2,1-3H3,(H,20,21);1H4/t15?,16-;/m0./s1
InChIKeyNJECCPQLRLXINE-UFUZRDLVSA-N
MW307.48 g/mol
LogP2.33
Rot. Bonds9

About (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane

(2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane (PubChem CID 159795910) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane.

Molecular Properties

Compound Name(2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane
PubChem CID159795910
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name(2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane
SMILESC.CC[C@H](NCC(N)Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C17H29N3O.CH4/c1-4-16(17(21)20-11-13(2)3)19-12-15(18)10-14-8-6-5-7-9-14;/h5-9,13,15-16,19H,4,10-12,18H2,1-3H3,(H,20,21);1H4/t15?,16-;/m0./s1
InChIKeyNJECCPQLRLXINE-UFUZRDLVSA-N
XLogP2.33
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane?
The IUPAC name of (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane (CID 159795910) is (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane.
What is the SMILES notation for (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane?
The canonical SMILES for (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane is C.CC[C@H](NCC(N)Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane?
The InChIKey is NJECCPQLRLXINE-UFUZRDLVSA-N. The full InChI is InChI=1S/C17H29N3O.CH4/c1-4-16(17(21)20-11-13(2)3)19-12-15(18)10-14-8-6-5-7-9-14;/h5-9,13,15-16,19H,4,10-12,18H2,1-3H3,(H,20,21);1H4/t15?,16-;/m0./s1.
What are the key properties of (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane?
(2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane has a molecular weight of 307.48 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-3-phenylpropyl)amino]-N-(2-methylpropyl)butanamide;methane is sourced from PubChem (CID 159795910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).